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

C29H31ClFN5O4 — CID 139208500

IUPAC2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)[C@@H](C)C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H31ClFN5O4/c1-19-16-34(17-27-32-24-9-7-20(29(37)38)14-25(24)36(27)12-13-39-2)10-11-35(19)26-4-3-5-28(33-26)40-18-21-6-8-22(30)15-23(21)31/h3-9,14-15,19H,10-13,16-18H2,1-2H3,(H,37,38)/t19-/m0/s1
InChIKeyOZWNCRKARVXORD-IBGZPJMESA-N
MW568.05 g/mol
LogP4.86
Rot. Bonds10

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

2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208500) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID139208500
Molecular FormulaC29H31ClFN5O4
Molecular Weight568.05 g/mol
Exact Mass567.20
IUPAC Name2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)[C@@H](C)C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H31ClFN5O4/c1-19-16-34(17-27-32-24-9-7-20(29(37)38)14-25(24)36(27)12-13-39-2)10-11-35(19)26-4-3-5-28(33-26)40-18-21-6-8-22(30)15-23(21)31/h3-9,14-15,19H,10-13,16-18H2,1-2H3,(H,37,38)/t19-/m0/s1
InChIKeyOZWNCRKARVXORD-IBGZPJMESA-N
XLogP4.86
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.05
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 139208500) is 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)[C@@H](C)C2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is OZWNCRKARVXORD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-19-16-34(17-27-32-24-9-7-20(29(37)38)14-25(24)36(27)12-13-39-2)10-11-35(19)26-4-3-5-28(33-26)40-18-21-6-8-22(30)15-23(21)31/h3-9,14-15,19H,10-13,16-18H2,1-2H3,(H,37,38)/t19-/m0/s1.
What are the key properties of 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).