5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen

C30H33Cl2F2N5O — CID 159250073

About 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen

5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 159250073) has the molecular formula C30H33Cl2F2N5O and a molecular weight of 588.53 g/mol. Its IUPAC name is 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
• PubChem CID: 159250073
• Molecular Formula: C30H33Cl2F2N5O
• Molecular Weight: 588.53 g/mol
• Exact Mass: 587.20
• IUPAC Name: 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
• SMILES: O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CC3CC2CN3C2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1.[H][H]
• InChI: InChI=1S/C30H31Cl2F2N5O.H2/c31-22-4-1-19(2-5-22)16-37-9-7-23(8-10-37)38-17-25-13-24(38)18-39(25)29-26(32)12-21(15-35-29)30(40)36-14-20-3-6-27(33)28(34)11-20;/h1-6,11-12,15,23-25H,7-10,13-14,16-18H2,(H,36,40);1H
• InChIKey: KVEJXHBPHPLOHU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen (CID 159250073) is 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen is O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CC3CC2CN3C2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1.[H][H].

What is the InChIKey of 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?

The InChIKey is KVEJXHBPHPLOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F2N5O.H2/c31-22-4-1-19(2-5-22)16-37-9-7-23(8-10-37)38-17-25-13-24(38)18-39(25)29-26(32)12-21(15-35-29)30(40)36-14-20-3-6-27(33)28(34)11-20;/h1-6,11-12,15,23-25H,7-10,13-14,16-18H2,(H,36,40);1H.

What are the key properties of 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?

5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 588.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 159250073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).