2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide

C32H29F3N8O3 — CID 166626778

IUPAC2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H29F3N8O3/c1-4-23-30(45)42(2)24-15-37-31(41-29(24)43(23)16-17-7-5-8-19(13-17)32(33,34)35)39-21-12-11-18(14-25(21)46-3)28-38-22-10-6-9-20(27(36)44)26(22)40-28/h5-15,23H,4,16H2,1-3H3,(H2,36,44)(H,38,40)(H,37,39,41)/t23-/m1/s1
InChIKeyPJCCURFGKZJMHU-HSZRJFAPSA-N
MW630.63 g/mol
LogP5.65
Rot. Bonds8

About 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide

2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 166626778) has the molecular formula C32H29F3N8O3 and a molecular weight of 630.63 g/mol. Its IUPAC name is 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide
PubChem CID166626778
Molecular FormulaC32H29F3N8O3
Molecular Weight630.63 g/mol
Exact Mass630.23
IUPAC Name2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H29F3N8O3/c1-4-23-30(45)42(2)24-15-37-31(41-29(24)43(23)16-17-7-5-8-19(13-17)32(33,34)35)39-21-12-11-18(14-25(21)46-3)28-38-22-10-6-9-20(27(36)44)26(22)40-28/h5-15,23H,4,16H2,1-3H3,(H2,36,44)(H,38,40)(H,37,39,41)/t23-/m1/s1
InChIKeyPJCCURFGKZJMHU-HSZRJFAPSA-N
XLogP5.65
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide (CID 166626778) is 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is PJCCURFGKZJMHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H29F3N8O3/c1-4-23-30(45)42(2)24-15-37-31(41-29(24)43(23)16-17-7-5-8-19(13-17)32(33,34)35)39-21-12-11-18(14-25(21)46-3)28-38-22-10-6-9-20(27(36)44)26(22)40-28/h5-15,23H,4,16H2,1-3H3,(H2,36,44)(H,38,40)(H,37,39,41)/t23-/m1/s1.
What are the key properties of 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide?
2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 630.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 166626778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).