(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C24H22ClF3N6O4 — CID 121350533

IUPAC(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C24H22ClF3N6O4/c25-17-9-18-21(32-20(17)13-2-1-3-14(8-13)24(26,27)28)34(15-5-7-33(18)10-15)23(37)31-19-4-6-29-22(30-19)38-12-16(36)11-35/h1-4,6,8-9,15-16,35-36H,5,7,10-12H2,(H,29,30,31,37)/t15-,16+/m0/s1
InChIKeyWLIKOYXQFKBOGT-JKSUJKDBSA-N
MW550.93 g/mol
LogP3.57
Rot. Bonds6

About (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350533) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350533
Molecular FormulaC24H22ClF3N6O4
Molecular Weight550.93 g/mol
Exact Mass550.13
IUPAC Name(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C24H22ClF3N6O4/c25-17-9-18-21(32-20(17)13-2-1-3-14(8-13)24(26,27)28)34(15-5-7-33(18)10-15)23(37)31-19-4-6-29-22(30-19)38-12-16(36)11-35/h1-4,6,8-9,15-16,35-36H,5,7,10-12H2,(H,29,30,31,37)/t15-,16+/m0/s1
InChIKeyWLIKOYXQFKBOGT-JKSUJKDBSA-N
XLogP3.57
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.93
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350533) is (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-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-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccnc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is WLIKOYXQFKBOGT-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4/c25-17-9-18-21(32-20(17)13-2-1-3-14(8-13)24(26,27)28)34(15-5-7-33(18)10-15)23(37)31-19-4-6-29-22(30-19)38-12-16(36)11-35/h1-4,6,8-9,15-16,35-36H,5,7,10-12H2,(H,29,30,31,37)/t15-,16+/m0/s1.
What are the key properties of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 550.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).