6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C21H19ClF2N6O2 — CID 118044994

IUPAC6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESNC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)C[C@@H]12
InChIInChI=1S/C21H19ClF2N6O2/c22-21(23,24)32-13-3-1-12(2-4-13)28-20(31)11-7-14(17-5-6-27-29-17)19(26-8-11)30-9-15-16(10-30)18(15)25/h1-8,15-16,18H,9-10,25H2,(H,27,29)(H,28,31)/t15-,16+,18?
InChIKeyXUMAUMKGZFLKEI-BYICEURKSA-N
MW460.87 g/mol
LogP3.29
Rot. Bonds6

About 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 118044994) has the molecular formula C21H19ClF2N6O2 and a molecular weight of 460.87 g/mol. Its IUPAC name is 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID118044994
Molecular FormulaC21H19ClF2N6O2
Molecular Weight460.87 g/mol
Exact Mass460.12
IUPAC Name6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESNC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)C[C@@H]12
InChIInChI=1S/C21H19ClF2N6O2/c22-21(23,24)32-13-3-1-12(2-4-13)28-20(31)11-7-14(17-5-6-27-29-17)19(26-8-11)30-9-15-16(10-30)18(15)25/h1-8,15-16,18H,9-10,25H2,(H,27,29)(H,28,31)/t15-,16+,18?
InChIKeyXUMAUMKGZFLKEI-BYICEURKSA-N
XLogP3.29
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)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-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 118044994) is 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is NC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)C[C@@H]12.
What is the InChIKey of 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is XUMAUMKGZFLKEI-BYICEURKSA-N. The full InChI is InChI=1S/C21H19ClF2N6O2/c22-21(23,24)32-13-3-1-12(2-4-13)28-20(31)11-7-14(17-5-6-27-29-17)19(26-8-11)30-9-15-16(10-30)18(15)25/h1-8,15-16,18H,9-10,25H2,(H,27,29)(H,28,31)/t15-,16+,18?.
What are the key properties of 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 460.87 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118044994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).