(9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one

C78H96F9N15O5 — CID 157286977

IUPAC(9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one
SMILESCC[C@@H](C)CCc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CCC[C@H]2C3)c1.CC[C@H](C)CCc1ccc(CC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CCC[C@H]2C3)nc1.Cc1ccc(NC(=O)c2cc3c(nc2N2CCC[C@H](C(F)(F)F)C2)N[C@H]2CCCN3C2)nc1
InChIInChI=1S/C28H35F3N4O2.C27H34F3N5O2.C23H27F3N6O/c1-4-18(2)7-8-20-9-10-21(32-16-20)15-26(37)35-22-6-5-13-34(17-22)24-12-11-23(33-27(24)35)25(36)14-19(3)28(29,30)31;1-4-17(2)7-8-19-11-12-31-24(15-19)33-26(37)35-20-6-5-13-34(16-20)22-10-9-21(32-25(22)35)23(36)14-18(3)27(28,29)30;1-14-6-7-19(27-11-14)29-22(33)17-10-18-20(28-16-5-3-8-31(18)13-16)30-21(17)32-9-2-4-15(12-32)23(24,25)26/h9-12,16,18-19,22H,4-8,13-15,17H2,1-3H3;9-12,15,17-18,20H,4-8,13-14,16H2,1-3H3,(H,31,33,37);6-7,10-11,15-16H,2-5,8-9,12-13H2,1H3,(H,28,30)(H,27,29,33)/t18-,19-,22-;17-,18+,20+;15-,16-/m010/s1
InChIKeyBAIQROQKXAICFI-ZQFNNTIQSA-N
MW1494.71 g/mol
LogP16.24
Rot. Bonds20

About (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one

(9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 157286977) has the molecular formula C78H96F9N15O5 and a molecular weight of 1494.71 g/mol. Its IUPAC name is (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

Compound Name(9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one
PubChem CID157286977
Molecular FormulaC78H96F9N15O5
Molecular Weight1494.71 g/mol
Exact Mass1493.76
IUPAC Name(9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one
SMILESCC[C@@H](C)CCc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CCC[C@H]2C3)c1.CC[C@H](C)CCc1ccc(CC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CCC[C@H]2C3)nc1.Cc1ccc(NC(=O)c2cc3c(nc2N2CCC[C@H](C(F)(F)F)C2)N[C@H]2CCCN3C2)nc1
InChIInChI=1S/C28H35F3N4O2.C27H34F3N5O2.C23H27F3N6O/c1-4-18(2)7-8-20-9-10-21(32-16-20)15-26(37)35-22-6-5-13-34(17-22)24-12-11-23(33-27(24)35)25(36)14-19(3)28(29,30)31;1-4-17(2)7-8-19-11-12-31-24(15-19)33-26(37)35-20-6-5-13-34(16-20)22-10-9-21(32-25(22)35)23(36)14-18(3)27(28,29)30;1-14-6-7-19(27-11-14)29-22(33)17-10-18-20(28-16-5-3-8-31(18)13-16)30-21(17)32-9-2-4-15(12-32)23(24,25)26/h9-12,16,18-19,22H,4-8,13-15,17H2,1-3H3;9-12,15,17-18,20H,4-8,13-14,16H2,1-3H3,(H,31,33,37);6-7,10-11,15-16H,2-5,8-9,12-13H2,1H3,(H,28,30)(H,27,29,33)/t18-,19-,22-;17-,18+,20+;15-,16-/m010/s1
InChIKeyBAIQROQKXAICFI-ZQFNNTIQSA-N
XLogP16.24
TPSA218.22 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.71
LogP ≤ 516.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one with MolForge

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Related Compounds

NX-5948
CID 156464216
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
CID 119098969
(6-Fluoroquinolin-3-yl)(4-(4-methyl-6-(4-(trifluoromethyl)pyridin-2-ylamino)-2,3'-bipyridin-6'-ylamino)piperidin-1-yl)methanone
CID 71003456
[2-(4-Methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098945
(2,8-Dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098946
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-ylmethanone
CID 119098949
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,6-naphthyridin-5-yl)methanone
CID 119098960
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
CID 119098970
(6-Methylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098976
Isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098986
Isoquinolin-1-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098990
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-3-ylmethanone
CID 119099017

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?
The IUPAC name of (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one (CID 157286977) is (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one.
What is the SMILES notation for (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?
The canonical SMILES for (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one is CC[C@@H](C)CCc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CCC[C@H]2C3)c1.CC[C@H](C)CCc1ccc(CC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CCC[C@H]2C3)nc1.Cc1ccc(NC(=O)c2cc3c(nc2N2CCC[C@H](C(F)(F)F)C2)N[C@H]2CCCN3C2)nc1.
What is the InChIKey of (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?
The InChIKey is BAIQROQKXAICFI-ZQFNNTIQSA-N. The full InChI is InChI=1S/C28H35F3N4O2.C27H34F3N5O2.C23H27F3N6O/c1-4-18(2)7-8-20-9-10-21(32-16-20)15-26(37)35-22-6-5-13-34(17-22)24-12-11-23(33-27(24)35)25(36)14-19(3)28(29,30)31;1-4-17(2)7-8-19-11-12-31-24(15-19)33-26(37)35-20-6-5-13-34(16-20)22-10-9-21(32-25(22)35)23(36)14-18(3)27(28,29)30;1-14-6-7-19(27-11-14)29-22(33)17-10-18-20(28-16-5-3-8-31(18)13-16)30-21(17)32-9-2-4-15(12-32)23(24,25)26/h9-12,16,18-19,22H,4-8,13-15,17H2,1-3H3;9-12,15,17-18,20H,4-8,13-14,16H2,1-3H3,(H,31,33,37);6-7,10-11,15-16H,2-5,8-9,12-13H2,1H3,(H,28,30)(H,27,29,33)/t18-,19-,22-;17-,18+,20+;15-,16-/m010/s1.
What are the key properties of (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one?
(9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 1494.71 g/mol, XLogP of 16.24, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-[(3R)-3-methylpentyl]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-methyl-2-pyridinyl)-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-8-[2-[5-[(3S)-3-methylpentyl]-2-pyridinyl]acetyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 157286977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).