2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C30H29ClFN7O3 — CID 134611124

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1nncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H29ClFN7O3/c1-37-23(15-33-36-37)16-39-27-13-20(30(40)41)6-8-26(27)34-28(39)17-38-11-9-19(10-12-38)25-3-2-4-29(35-25)42-18-21-5-7-22(31)14-24(21)32/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,40,41)
InChIKeyGAXPSCFJNIDMDR-UHFFFAOYSA-N
MW590.06 g/mol
LogP5.06
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611124) has the molecular formula C30H29ClFN7O3 and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID134611124
Molecular FormulaC30H29ClFN7O3
Molecular Weight590.06 g/mol
Exact Mass589.20
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1nncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H29ClFN7O3/c1-37-23(15-33-36-37)16-39-27-13-20(30(40)41)6-8-26(27)34-28(39)17-38-11-9-19(10-12-38)25-3-2-4-29(35-25)42-18-21-5-7-22(31)14-24(21)32/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,40,41)
InChIKeyGAXPSCFJNIDMDR-UHFFFAOYSA-N
XLogP5.06
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 134611124) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is Cn1nncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GAXPSCFJNIDMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O3/c1-37-23(15-33-36-37)16-39-27-13-20(30(40)41)6-8-26(27)34-28(39)17-38-11-9-19(10-12-38)25-3-2-4-29(35-25)42-18-21-5-7-22(31)14-24(21)32/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,40,41).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 590.06 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).