2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid

C24H27FN4O3 — CID 123241655

IUPAC2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(O[C@]2(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CCNC2)CC1
InChIInChI=1S/C24H27FN4O3/c25-17-4-7-19-20(12-17)29-23(28-19)16-3-8-21(27-13-16)24(9-10-26-14-24)32-18-5-1-15(2-6-18)11-22(30)31/h3-4,7-8,12-13,15,18,26H,1-2,5-6,9-11,14H2,(H,28,29)(H,30,31)/t15?,18?,24-/m1/s1
InChIKeyZOZWXTRWLVDUOG-KZVCKPSVSA-N
MW438.50 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid

2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid (PubChem CID 123241655) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid
PubChem CID123241655
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(O[C@]2(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CCNC2)CC1
InChIInChI=1S/C24H27FN4O3/c25-17-4-7-19-20(12-17)29-23(28-19)16-3-8-21(27-13-16)24(9-10-26-14-24)32-18-5-1-15(2-6-18)11-22(30)31/h3-4,7-8,12-13,15,18,26H,1-2,5-6,9-11,14H2,(H,28,29)(H,30,31)/t15?,18?,24-/m1/s1
InChIKeyZOZWXTRWLVDUOG-KZVCKPSVSA-N
XLogP4.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110532
2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid
CID 56959512
2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56961238
2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960661
3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
CID 71110433
2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid
CID 66836830
2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
CID 56959505
2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603118
2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid
CID 123665718
2-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 118717495
2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110174
2-[4-[[5-[5-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572387

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid (CID 123241655) is 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(O[C@]2(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CCNC2)CC1.
What is the InChIKey of 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid?
The InChIKey is ZOZWXTRWLVDUOG-KZVCKPSVSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-17-4-7-19-20(12-17)29-23(28-19)16-3-8-21(27-13-16)24(9-10-26-14-24)32-18-5-1-15(2-6-18)11-22(30)31/h3-4,7-8,12-13,15,18,26H,1-2,5-6,9-11,14H2,(H,28,29)(H,30,31)/t15?,18?,24-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid?
2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid has a molecular weight of 438.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 123241655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).