2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide

C36H37ClFN5O3 — CID 139580513

About 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 139580513) has the molecular formula C36H37ClFN5O3 and a molecular weight of 642.18 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 139580513
• Molecular Formula: C36H37ClFN5O3
• Molecular Weight: 642.18 g/mol
• Exact Mass: 641.26
• IUPAC Name: 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide
• SMILES: Nc1ncc(-c2ccccc2CNC2CCC(O)CC2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1
• InChI: InChI=1S/C36H37ClFN5O3/c37-33-18-26(38)9-14-31(33)22-5-7-23(8-6-22)36(46)43-16-15-28(21-43)42-35(45)32-17-25(20-41-34(32)39)30-4-2-1-3-24(30)19-40-27-10-12-29(44)13-11-27/h1-9,14,17-18,20,27-29,40,44H,10-13,15-16,19,21H2,(H2,39,41)(H,42,45)/t27?,28-,29?/m1/s1
• InChIKey: RFPVRYXNCJEHCS-YOXBCDPKSA-N
• XLogP: 5.83
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.18
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide (CID 139580513) is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide is Nc1ncc(-c2ccccc2CNC2CCC(O)CC2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1.

What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide?

The InChIKey is RFPVRYXNCJEHCS-YOXBCDPKSA-N. The full InChI is InChI=1S/C36H37ClFN5O3/c37-33-18-26(38)9-14-31(33)22-5-7-23(8-6-22)36(46)43-16-15-28(21-43)42-35(45)32-17-25(20-41-34(32)39)30-4-2-1-3-24(30)19-40-27-10-12-29(44)13-11-27/h1-9,14,17-18,20,27-29,40,44H,10-13,15-16,19,21H2,(H2,39,41)(H,42,45)/t27?,28-,29?/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide?

2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 642.18 g/mol, XLogP of 5.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 139580513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).