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

C23H22F3N7O3 — CID 147175517

IUPAC(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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](C)C(F)(F)F)ccc4N4CC[C@H]3C4)n2)o1
InChIInChI=1S/C23H22F3N7O3/c1-12(23(24,25)26)9-18(34)15-3-4-17-20(29-15)33(14-6-8-32(17)11-14)22(35)31-21-27-7-5-16(30-21)19-10-28-13(2)36-19/h3-5,7,10,12,14H,6,8-9,11H2,1-2H3,(H,27,30,31,35)/t12-,14-/m0/s1
InChIKeyBYOIZPKNSDBVOO-JSGCOSHPSA-N
MW501.47 g/mol
LogP4.24
Rot. Bonds5

About (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 147175517) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID147175517
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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](C)C(F)(F)F)ccc4N4CC[C@H]3C4)n2)o1
InChIInChI=1S/C23H22F3N7O3/c1-12(23(24,25)26)9-18(34)15-3-4-17-20(29-15)33(14-6-8-32(17)11-14)22(35)31-21-27-7-5-16(30-21)19-10-28-13(2)36-19/h3-5,7,10,12,14H,6,8-9,11H2,1-2H3,(H,27,30,31,35)/t12-,14-/m0/s1
InChIKeyBYOIZPKNSDBVOO-JSGCOSHPSA-N
XLogP4.24
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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

(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
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
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 hydrochloride
CID 68622740
[6-Methyl-3-(5-methyl-1,3-oxazol-2-yl)pyridin-2-yl]-[4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 70228253
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 147175517) is (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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](C)C(F)(F)F)ccc4N4CC[C@H]3C4)n2)o1.
What is the InChIKey of (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is BYOIZPKNSDBVOO-JSGCOSHPSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-12(23(24,25)26)9-18(34)15-3-4-17-20(29-15)33(14-6-8-32(17)11-14)22(35)31-21-27-7-5-16(30-21)19-10-28-13(2)36-19/h3-5,7,10,12,14H,6,8-9,11H2,1-2H3,(H,27,30,31,35)/t12-,14-/m0/s1.
What are the key properties of (9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 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)pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 147175517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).