(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C47H48F3N13O5 — CID 158441530

IUPAC(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2ncc3c(n2)N(C(=O)Nc2cccnc2)[C@H]2CCCN3C2)ccn1.Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@H](O)CO)cn1
InChIInChI=1S/C26H27F3N6O4.C21H21N7O/c1-15-22-24(33-23(31-15)16-4-2-5-17(10-16)26(27,28)29)35(18-6-3-9-34(22)12-18)25(38)32-21-8-7-20(11-30-21)39-14-19(37)13-36;1-14-10-15(6-8-23-14)19-24-12-18-20(26-19)28(17-5-3-9-27(18)13-17)21(29)25-16-4-2-7-22-11-16/h2,4-5,7-8,10-11,18-19,36-37H,3,6,9,12-14H2,1H3,(H,30,32,38);2,4,6-8,10-12,17H,3,5,9,13H2,1H3,(H,25,29)/t18-,19+;17-/m00/s1
InChIKeyHCWJSFFDGPEYKU-VEASZGAASA-N
MW931.98 g/mol
LogP6.88
Rot. Bonds8

About (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 158441530) has the molecular formula C47H48F3N13O5 and a molecular weight of 931.98 g/mol. Its IUPAC name is (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID158441530
Molecular FormulaC47H48F3N13O5
Molecular Weight931.98 g/mol
Exact Mass931.39
IUPAC Name(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2ncc3c(n2)N(C(=O)Nc2cccnc2)[C@H]2CCCN3C2)ccn1.Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@H](O)CO)cn1
InChIInChI=1S/C26H27F3N6O4.C21H21N7O/c1-15-22-24(33-23(31-15)16-4-2-5-17(10-16)26(27,28)29)35(18-6-3-9-34(22)12-18)25(38)32-21-8-7-20(11-30-21)39-14-19(37)13-36;1-14-10-15(6-8-23-14)19-24-12-18-20(26-19)28(17-5-3-9-27(18)13-17)21(29)25-16-4-2-7-22-11-16/h2,4-5,7-8,10-11,18-19,36-37H,3,6,9,12-14H2,1H3,(H,30,32,38);2,4,6-8,10-12,17H,3,5,9,13H2,1H3,(H,25,29)/t18-,19+;17-/m00/s1
InChIKeyHCWJSFFDGPEYKU-VEASZGAASA-N
XLogP6.88
TPSA211.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.98
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

(2R*,4S*)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 16725544
(2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(2,3-dihydroxypropoxy)-pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 16725575
N-[6-(2,3-dihydroxypropoxy)pyridin-2-yl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrazino[2,3-b][1,4]oxazine-4-carboxamide
CID 68340580
N-[6-(2,3-dihydroxypropoxy)pyrazin-2-yl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 68340622
(2R*,4S*)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(pyrimidin-2-ylmethoxy)pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 86610575
(2R*,4S*)-4-{[3,5-bis(trifluoromethyl)-benzyl]-[5-(2-hydroxy-1-methylethoxy)pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 86610633
ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 87545885
3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
CID 87546156
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 87546214
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 87547283
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 87953043
(4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid
CID 90990632

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 158441530) is (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1cc(-c2ncc3c(n2)N(C(=O)Nc2cccnc2)[C@H]2CCCN3C2)ccn1.Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@H](O)CO)cn1.
What is the InChIKey of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is HCWJSFFDGPEYKU-VEASZGAASA-N. The full InChI is InChI=1S/C26H27F3N6O4.C21H21N7O/c1-15-22-24(33-23(31-15)16-4-2-5-17(10-16)26(27,28)29)35(18-6-3-9-34(22)12-18)25(38)32-21-8-7-20(11-30-21)39-14-19(37)13-36;1-14-10-15(6-8-23-14)19-24-12-18-20(26-19)28(17-5-3-9-27(18)13-17)21(29)25-16-4-2-7-22-11-16/h2,4-5,7-8,10-11,18-19,36-37H,3,6,9,12-14H2,1H3,(H,30,32,38);2,4,6-8,10-12,17H,3,5,9,13H2,1H3,(H,25,29)/t18-,19+;17-/m00/s1.
What are the key properties of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 931.98 g/mol, XLogP of 6.88, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158441530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).