1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid

C35H35ClN6O5 — CID 135146357

IUPAC1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CC(C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl
InChIInChI=1S/C35H35ClN6O5/c1-21-26(4-2-6-28(21)39-33(44)30-11-9-23(15-38-30)17-42-18-24(19-42)35(46)47)27-5-3-7-29(32(27)36)40-34(45)31-10-8-22(14-37-31)16-41-13-12-25(43)20-41/h2-11,14-15,24-25,43H,12-13,16-20H2,1H3,(H,39,44)(H,40,45)(H,46,47)/t25-/m1/s1
InChIKeyHCNKVGKYAGAIQL-RUZDIDTESA-N
MW655.16 g/mol
LogP4.69
Rot. Bonds10

About 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 135146357) has the molecular formula C35H35ClN6O5 and a molecular weight of 655.16 g/mol. Its IUPAC name is 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID135146357
Molecular FormulaC35H35ClN6O5
Molecular Weight655.16 g/mol
Exact Mass654.24
IUPAC Name1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CC(C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl
InChIInChI=1S/C35H35ClN6O5/c1-21-26(4-2-6-28(21)39-33(44)30-11-9-23(15-38-30)17-42-18-24(19-42)35(46)47)27-5-3-7-29(32(27)36)40-34(45)31-10-8-22(14-37-31)16-41-13-12-25(43)20-41/h2-11,14-15,24-25,43H,12-13,16-20H2,1H3,(H,39,44)(H,40,45)(H,46,47)/t25-/m1/s1
InChIKeyHCNKVGKYAGAIQL-RUZDIDTESA-N
XLogP4.69
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.16
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 135146357) is 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid is Cc1c(NC(=O)c2ccc(CN3CC(C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl.
What is the InChIKey of 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HCNKVGKYAGAIQL-RUZDIDTESA-N. The full InChI is InChI=1S/C35H35ClN6O5/c1-21-26(4-2-6-28(21)39-33(44)30-11-9-23(15-38-30)17-42-18-24(19-42)35(46)47)27-5-3-7-29(32(27)36)40-34(45)31-10-8-22(14-37-31)16-41-13-12-25(43)20-41/h2-11,14-15,24-25,43H,12-13,16-20H2,1H3,(H,39,44)(H,40,45)(H,46,47)/t25-/m1/s1.
What are the key properties of 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 655.16 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135146357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).