N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide

C38H39ClN6O2 — CID 166891863

About N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide

N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 166891863) has the molecular formula C38H39ClN6O2 and a molecular weight of 647.22 g/mol. Its IUPAC name is N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 166891863
• Molecular Formula: C38H39ClN6O2
• Molecular Weight: 647.22 g/mol
• Exact Mass: 646.28
• IUPAC Name: N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
• SMILES: Cc1cc(/C=C/c2nccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(Cl)cc1CN1CCCC1
• InChI: InChI=1S/C38H39ClN6O2/c1-25-18-28(34(39)19-29(25)23-44-15-3-4-16-44)9-11-36-33(20-40)32(12-14-41-36)31-6-5-7-35(26(31)2)43-38(47)37-10-8-27(21-42-37)22-45-17-13-30(46)24-45/h5-12,14,18-19,21,30,46H,3-4,13,15-17,22-24H2,1-2H3,(H,43,47)/b11-9+/t30-/m1/s1
• InChIKey: FDQFKTVZRWYWML-RKTSMDFASA-N
• XLogP: 6.87
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.22
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide (CID 166891863) is N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide is Cc1cc(/C=C/c2nccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3C)c2C#N)c(Cl)cc1CN1CCCC1.

What is the InChIKey of N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

The InChIKey is FDQFKTVZRWYWML-RKTSMDFASA-N. The full InChI is InChI=1S/C38H39ClN6O2/c1-25-18-28(34(39)19-29(25)23-44-15-3-4-16-44)9-11-36-33(20-40)32(12-14-41-36)31-6-5-7-35(26(31)2)43-38(47)37-10-8-27(21-42-37)22-45-17-13-30(46)24-45/h5-12,14,18-19,21,30,46H,3-4,13,15-17,22-24H2,1-2H3,(H,43,47)/b11-9+/t30-/m1/s1.

What are the key properties of N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 647.22 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(E)-2-[2-chloro-5-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-3-cyano-4-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 166891863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).