2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid

C50H45F3N10O6 — CID 123640105

IUPAC2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3cc(CCc4nc(-c5cnc(OC6CCC(CC(=O)O)CC6)nc5)ccc4-c4nc5ccc(F)cc5[nH]4)c(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C50H45F3N10O6/c51-31-6-13-40-42(18-31)61-47(60-40)34-11-14-38(29-21-55-49(56-22-29)68-32-7-1-26(2-8-32)15-45(64)65)59-39(34)12-5-28-17-41(54-25-35(28)48-62-43-19-36(52)37(53)20-44(43)63-48)30-23-57-50(58-24-30)69-33-9-3-27(4-10-33)16-46(66)67/h6,11,13-14,17-27,32-33H,1-5,7-10,12,15-16H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)
InChIKeyWTFLFWHUJQJSNJ-UHFFFAOYSA-N
MW938.97 g/mol
LogP9.50
Rot. Bonds15

About 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid

2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (PubChem CID 123640105) has the molecular formula C50H45F3N10O6 and a molecular weight of 938.97 g/mol. Its IUPAC name is 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
PubChem CID123640105
Molecular FormulaC50H45F3N10O6
Molecular Weight938.97 g/mol
Exact Mass938.35
IUPAC Name2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3cc(CCc4nc(-c5cnc(OC6CCC(CC(=O)O)CC6)nc5)ccc4-c4nc5ccc(F)cc5[nH]4)c(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C50H45F3N10O6/c51-31-6-13-40-42(18-31)61-47(60-40)34-11-14-38(29-21-55-49(56-22-29)68-32-7-1-26(2-8-32)15-45(64)65)59-39(34)12-5-28-17-41(54-25-35(28)48-62-43-19-36(52)37(53)20-44(43)63-48)30-23-57-50(58-24-30)69-33-9-3-27(4-10-33)16-46(66)67/h6,11,13-14,17-27,32-33H,1-5,7-10,12,15-16H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)
InChIKeyWTFLFWHUJQJSNJ-UHFFFAOYSA-N
XLogP9.50
TPSA227.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.97
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

[trans-4-({1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexyl]acetic acid
CID 71077940
trans-4-({1-[5-(5-fluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexanecarboxylic acid
CID 71078482
2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110347
2-[4-[1-[5-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110422
2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110423
2-[4-[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110518
cis-(1R,2S)-2-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
CID 137641995
2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 155528366
2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 155530653
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-(1H-imidazo[4,5-c]pyridin-2-ylmethyl)carbamate
CID 86578313
2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56602634
2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56602637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (CID 123640105) is 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(Oc2ncc(-c3cc(CCc4nc(-c5cnc(OC6CCC(CC(=O)O)CC6)nc5)ccc4-c4nc5ccc(F)cc5[nH]4)c(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The InChIKey is WTFLFWHUJQJSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45F3N10O6/c51-31-6-13-40-42(18-31)61-47(60-40)34-11-14-38(29-21-55-49(56-22-29)68-32-7-1-26(2-8-32)15-45(64)65)59-39(34)12-5-28-17-41(54-25-35(28)48-62-43-19-36(52)37(53)20-44(43)63-48)30-23-57-50(58-24-30)69-33-9-3-27(4-10-33)16-46(66)67/h6,11,13-14,17-27,32-33H,1-5,7-10,12,15-16H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67).
What are the key properties of 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid has a molecular weight of 938.97 g/mol, XLogP of 9.50, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 123640105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).