N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 177135457) has the molecular formula C23H21ClF2N6O2 and a molecular weight of 486.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID	177135457
Molecular Formula	C23H21ClF2N6O2
Molecular Weight	486.91 g/mol
Exact Mass	486.14
IUPAC Name	N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILES	CNC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3cncnc3)C[C@@H]12
InChI	InChI=1S/C23H21ClF2N6O2/c1-27-20-18-10-32(11-19(18)20)21-17(14-7-28-12-29-8-14)6-13(9-30-21)22(33)31-15-2-4-16(5-3-15)34-23(24,25)26/h2-9,12,18-20,27H,10-11H2,1H3,(H,31,33)/t18-,19+,20?
InChIKey	GMAIJHVTMZMKSH-YOFSQIOKSA-N
XLogP	3.61
TPSA	92.27 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 177135457) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is CNC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3cncnc3)C[C@@H]12.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?

The InChIKey is GMAIJHVTMZMKSH-YOFSQIOKSA-N. The full InChI is InChI=1S/C23H21ClF2N6O2/c1-27-20-18-10-32(11-19(18)20)21-17(14-7-28-12-29-8-14)6-13(9-30-21)22(33)31-15-2-4-16(5-3-15)34-23(24,25)26/h2-9,12,18-20,27H,10-11H2,1H3,(H,31,33)/t18-,19+,20?.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 486.91 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 177135457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).