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

C40H52ClF2N5O4 — CID 146476855

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(CC(C)(C)COCC(C)(C)CC4CCCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C40H52ClF2N5O4/c1-26(34-32(42)15-14-31(41)35(34)43)52-33-20-29(22-45-36(33)44)37(49)46-30-12-10-28(11-13-30)38(50)48-18-16-47(17-19-48)23-40(4,5)25-51-24-39(2,3)21-27-8-6-7-9-27/h10-15,20,22,26-27H,6-9,16-19,21,23-25H2,1-5H3,(H2,44,45)(H,46,49)/t26-/m1/s1
InChIKeyAZSVBKBCCUBCMN-AREMUKBSSA-N
MW740.34 g/mol
LogP8.39
Rot. Bonds14

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

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146476855) has the molecular formula C40H52ClF2N5O4 and a molecular weight of 740.34 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146476855
Molecular FormulaC40H52ClF2N5O4
Molecular Weight740.34 g/mol
Exact Mass739.37
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(CC(C)(C)COCC(C)(C)CC4CCCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C40H52ClF2N5O4/c1-26(34-32(42)15-14-31(41)35(34)43)52-33-20-29(22-45-36(33)44)37(49)46-30-12-10-28(11-13-30)38(50)48-18-16-47(17-19-48)23-40(4,5)25-51-24-39(2,3)21-27-8-6-7-9-27/h10-15,20,22,26-27H,6-9,16-19,21,23-25H2,1-5H3,(H2,44,45)(H,46,49)/t26-/m1/s1
InChIKeyAZSVBKBCCUBCMN-AREMUKBSSA-N
XLogP8.39
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.34
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]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-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146476855) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]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-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]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-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(CC(C)(C)COCC(C)(C)CC4CCCC4)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-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is AZSVBKBCCUBCMN-AREMUKBSSA-N. The full InChI is InChI=1S/C40H52ClF2N5O4/c1-26(34-32(42)15-14-31(41)35(34)43)52-33-20-29(22-45-36(33)44)37(49)46-30-12-10-28(11-13-30)38(50)48-18-16-47(17-19-48)23-40(4,5)25-51-24-39(2,3)21-27-8-6-7-9-27/h10-15,20,22,26-27H,6-9,16-19,21,23-25H2,1-5H3,(H2,44,45)(H,46,49)/t26-/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 740.34 g/mol, XLogP of 8.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(3-cyclopentyl-2,2-dimethylpropoxy)-2,2-dimethylpropyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).