(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C28H29F3N6O4 — CID 121351745

IUPAC(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@H]2COC(C)(C)O2)cn1
InChIInChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(11-17)28(29,30)31)37(19-9-10-36(23)13-19)26(38)34-22-8-7-20(12-32-22)39-14-21-15-40-27(2,3)41-21/h4-8,11-12,19,21H,9-10,13-15H2,1-3H3,(H,32,34,38)/t19-,21-/m0/s1
InChIKeyLTEHCYKPJPTJPR-FPOVZHCZSA-N
MW570.57 g/mol
LogP5.03
Rot. Bonds5

About (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121351745) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121351745
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@H]2COC(C)(C)O2)cn1
InChIInChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(11-17)28(29,30)31)37(19-9-10-36(23)13-19)26(38)34-22-8-7-20(12-32-22)39-14-21-15-40-27(2,3)41-21/h4-8,11-12,19,21H,9-10,13-15H2,1-3H3,(H,32,34,38)/t19-,21-/m0/s1
InChIKeyLTEHCYKPJPTJPR-FPOVZHCZSA-N
XLogP5.03
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

N-[4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]phenyl]-2-pyridin-3-yloxyacetamide
CID 177374643
12-methyl-7-[(3S)-oxolan-3-yl]oxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 169958529
4-[3-[(2-aminopyrimidin-4-yl)methoxy]pyridin-2-yl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10051289
4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]pyridin-2-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10076362
4-[3-[(2-aminopyrimidin-4-yl)methoxy]pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10254260
4-[3-[(2-aminopyrimidin-4-yl)methoxy]pyridin-2-yl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10255056
4-[3-[(2-aminopyrimidin-4-yl)methoxy]pyridin-2-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10323744
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methylpyridin-2-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10370439
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide
CID 10389107
4-[3-[(2-aminopyrimidin-4-yl)methoxy]pyridin-2-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10392539
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide
CID 11744531
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121351745) is (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OC[C@H]2COC(C)(C)O2)cn1.
What is the InChIKey of (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is LTEHCYKPJPTJPR-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(11-17)28(29,30)31)37(19-9-10-36(23)13-19)26(38)34-22-8-7-20(12-32-22)39-14-21-15-40-27(2,3)41-21/h4-8,11-12,19,21H,9-10,13-15H2,1-3H3,(H,32,34,38)/t19-,21-/m0/s1.
What are the key properties of (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).