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

C27H23F3N6O2 — CID 121350454

IUPAC(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)cc(C)c4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C27H23F3N6O2/c1-15-10-21(17-4-3-5-19(11-17)27(28,29)30)33-25-24(15)35-9-7-20(14-35)36(25)26(37)34-23-12-18(6-8-31-23)22-13-32-16(2)38-22/h3-6,8,10-13,20H,7,9,14H2,1-2H3,(H,31,34,37)/t20-/m0/s1
InChIKeyNBKMQPRFULRELL-FQEVSTJZSA-N
MW520.52 g/mol
LogP6.07
Rot. Bonds3

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

(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350454) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121350454
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)cc(C)c4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C27H23F3N6O2/c1-15-10-21(17-4-3-5-19(11-17)27(28,29)30)33-25-24(15)35-9-7-20(14-35)36(25)26(37)34-23-12-18(6-8-31-23)22-13-32-16(2)38-22/h3-6,8,10-13,20H,7,9,14H2,1-2H3,(H,31,34,37)/t20-/m0/s1
InChIKeyNBKMQPRFULRELL-FQEVSTJZSA-N
XLogP6.07
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350454) is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)cc(C)c4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is NBKMQPRFULRELL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-15-10-21(17-4-3-5-19(11-17)27(28,29)30)33-25-24(15)35-9-7-20(14-35)36(25)26(37)34-23-12-18(6-8-31-23)22-13-32-16(2)38-22/h3-6,8,10-13,20H,7,9,14H2,1-2H3,(H,31,34,37)/t20-/m0/s1.
What are the key properties of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 520.52 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121350454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).