6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C31H32ClF2N5O3 — CID 167264482

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 167264482) has the molecular formula C31H32ClF2N5O3 and a molecular weight of 596.08 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 167264482
• Molecular Formula: C31H32ClF2N5O3
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.22
• IUPAC Name: 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
• SMILES: C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(/C=C\C4CCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
• InChI: InChI=1S/C31H32ClF2N5O3/c1-19(27-25(33)10-9-24(32)28(27)34)42-26-17-22(18-36-29(26)35)30(40)37-23-7-5-21(6-8-23)31(41)39-15-13-38(14-16-39)12-11-20-3-2-4-20/h5-12,17-20H,2-4,13-16H2,1H3,(H2,35,36)(H,37,40)/b12-11-/t19-/m1/s1
• InChIKey: OFDIPYKITVSICW-YAINUAMHSA-N
• XLogP: 6.06
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 167264482) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(/C=C\C4CCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F.

What is the InChIKey of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

The InChIKey is OFDIPYKITVSICW-YAINUAMHSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3/c1-19(27-25(33)10-9-24(32)28(27)34)42-26-17-22(18-36-29(26)35)30(40)37-23-7-5-21(6-8-23)31(41)39-15-13-38(14-16-39)12-11-20-3-2-4-20/h5-12,17-20H,2-4,13-16H2,1H3,(H2,35,36)(H,37,40)/b12-11-/t19-/m1/s1.

What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 596.08 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 167264482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).