(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C24H22ClF3N6O3 — CID 152971852

IUPAC(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C24H22ClF3N6O3/c1-12(24(26,27)28)7-18(35)21-16(25)9-17-22(32-21)34(15-4-6-33(17)11-15)23(36)31-20-8-14(3-5-29-20)19-10-30-13(2)37-19/h3,5,8-10,12,15H,4,6-7,11H2,1-2H3,(H,29,31,36)/t12-,15-/m0/s1
InChIKeyUSQCWZGPCCCBDA-WFASDCNBSA-N
MW534.93 g/mol
LogP5.50
Rot. Bonds5

About (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 152971852) has the molecular formula C24H22ClF3N6O3 and a molecular weight of 534.93 g/mol. Its IUPAC name is (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID152971852
Molecular FormulaC24H22ClF3N6O3
Molecular Weight534.93 g/mol
Exact Mass534.14
IUPAC Name(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C24H22ClF3N6O3/c1-12(24(26,27)28)7-18(35)21-16(25)9-17-22(32-21)34(15-4-6-33(17)11-15)23(36)31-20-8-14(3-5-29-20)19-10-30-13(2)37-19/h3,5,8-10,12,15H,4,6-7,11H2,1-2H3,(H,29,31,36)/t12-,15-/m0/s1
InChIKeyUSQCWZGPCCCBDA-WFASDCNBSA-N
XLogP5.50
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

(4s)-N-[3-(1,3-Oxazol-5-Yl)phenyl]-7-[3-(Trifluoromethyl)phenyl]-3,4-Dihydro-1,4-Methanopyrido[2,3-B][1,4]diazepine-5(2h)-Carboxamide
CID 86293570
1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
CID 25204561
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
(4S)-N-(3-(2-(aminomethyl)oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117697924
[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methylcarbamic acid
CID 117698247
(9S)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698447
(9S)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698450
(4S)-N-(3-(2-(guanidinomethyl)oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide trifluoroacetic acid salt
CID 117698642
(4S)-N-(3-(2-(guanidinomethyl)oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117698643
(4S)-N-(4-(oxazol-5-yl)pyridin-2-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5 (2H)-carboxamide
CID 117698796
(4R)-N-(3-(oxazol-5-yl)phenyl)-3-oxo-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117698827
(9S)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117699321

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 152971852) is (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is USQCWZGPCCCBDA-WFASDCNBSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3/c1-12(24(26,27)28)7-18(35)21-16(25)9-17-22(32-21)34(15-4-6-33(17)11-15)23(36)31-20-8-14(3-5-29-20)19-10-30-13(2)37-19/h3,5,8-10,12,15H,4,6-7,11H2,1-2H3,(H,29,31,36)/t12-,15-/m0/s1.
What are the key properties of (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 534.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 152971852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).