4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C26H25ClF3N7O4 — CID 121359380

IUPAC4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@@H](COc2nccc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)c(Cl)cc4N4CCC3C4)n2)O1
InChIInChI=1S/C26H25ClF3N7O4/c1-25(2)40-13-16(41-25)12-39-23-32-7-4-20(33-23)34-24(38)37-15-5-8-36(11-15)18-10-17(27)21(35-22(18)37)14-3-6-31-19(9-14)26(28,29)30/h3-4,6-7,9-10,15-16H,5,8,11-13H2,1-2H3,(H,32,33,34,38)/t15?,16-/m1/s1
InChIKeyAOVGMGMKGRRJNW-OEMAIJDKSA-N
MW591.98 g/mol
LogP4.77
Rot. Bonds5

About 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359380) has the molecular formula C26H25ClF3N7O4 and a molecular weight of 591.98 g/mol. Its IUPAC name is 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121359380
Molecular FormulaC26H25ClF3N7O4
Molecular Weight591.98 g/mol
Exact Mass591.16
IUPAC Name4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@@H](COc2nccc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)c(Cl)cc4N4CCC3C4)n2)O1
InChIInChI=1S/C26H25ClF3N7O4/c1-25(2)40-13-16(41-25)12-39-23-32-7-4-20(33-23)34-24(38)37-15-5-8-36(11-15)18-10-17(27)21(35-22(18)37)14-3-6-31-19(9-14)26(28,29)30/h3-4,6-7,9-10,15-16H,5,8,11-13H2,1-2H3,(H,32,33,34,38)/t15?,16-/m1/s1
InChIKeyAOVGMGMKGRRJNW-OEMAIJDKSA-N
XLogP4.77
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.98
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-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 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359380) is 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@@H](COc2nccc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)c(Cl)cc4N4CCC3C4)n2)O1.
What is the InChIKey of 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is AOVGMGMKGRRJNW-OEMAIJDKSA-N. The full InChI is InChI=1S/C26H25ClF3N7O4/c1-25(2)40-13-16(41-25)12-39-23-32-7-4-20(33-23)34-24(38)37-15-5-8-36(11-15)18-10-17(27)21(35-22(18)37)14-3-6-31-19(9-14)26(28,29)30/h3-4,6-7,9-10,15-16H,5,8,11-13H2,1-2H3,(H,32,33,34,38)/t15?,16-/m1/s1.
What are the key properties of 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 591.98 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).