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

C24H23F3N6O4 — CID 147957876

IUPAC(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C24H23F3N6O4/c1-13-29-10-20(37-13)14-4-6-28-21(8-14)31-23(36)33-16-5-7-32(11-16)18-3-2-17(30-22(18)33)19(35)9-15(12-34)24(25,26)27/h2-4,6,8,10,15-16,34H,5,7,9,11-12H2,1H3,(H,28,31,36)/t15-,16+/m1/s1
InChIKeyIOWVOOVDBLJAHX-CVEARBPZSA-N
MW516.48 g/mol
LogP3.81
Rot. Bonds6

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

(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 147957876) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID147957876
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Name(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C24H23F3N6O4/c1-13-29-10-20(37-13)14-4-6-28-21(8-14)31-23(36)33-16-5-7-32(11-16)18-3-2-17(30-22(18)33)19(35)9-15(12-34)24(25,26)27/h2-4,6,8,10,15-16,34H,5,7,9,11-12H2,1H3,(H,28,31,36)/t15-,16+/m1/s1
InChIKeyIOWVOOVDBLJAHX-CVEARBPZSA-N
XLogP3.81
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[6-methyl-3-(1,3-oxazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 86271019
[5-methyl-3-(1,3-oxazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 90404832
1-(2,2-difluoropropyl)-N-[3-(1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]piperidine-4-carboxamide
CID 138589066
(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
(2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146208920
(2R)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146209112
(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 137348285
N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(5-oxopyrrolidin-2-yl)pentan-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 10144580
N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(6-oxopiperidin-2-yl)pentan-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 10210425
N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 10231031
[(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methanone
CID 11192540
N-[((1R,4S,6R)-3-{[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]carbonyl}-3-azabicyclo[4.1.0]hept-4-yl)methyl]-5-(trifluoromethyl)-2-pyrimidinamine
CID 46219046

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 147957876) is (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is IOWVOOVDBLJAHX-CVEARBPZSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c1-13-29-10-20(37-13)14-4-6-28-21(8-14)31-23(36)33-16-5-7-32(11-16)18-3-2-17(30-22(18)33)19(35)9-15(12-34)24(25,26)27/h2-4,6,8,10,15-16,34H,5,7,9,11-12H2,1H3,(H,28,31,36)/t15-,16+/m1/s1.
What are the key properties of (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 147957876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).