6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C22H21ClF2N6O2 — CID 118198920

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESN[C@@H]1CCCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C22H21ClF2N6O2/c23-22(24,25)33-18-5-3-17(4-6-18)30-21(32)14-8-19(15-9-27-13-28-10-15)20(29-11-14)31-7-1-2-16(26)12-31/h3-6,8-11,13,16H,1-2,7,12,26H2,(H,30,32)/t16-/m1/s1
InChIKeyXHKPYWKJUUQQMQ-MRXNPFEDSA-N
MW474.90 g/mol
LogP3.89
Rot. Bonds6

About 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118198920) has the molecular formula C22H21ClF2N6O2 and a molecular weight of 474.90 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118198920
Molecular FormulaC22H21ClF2N6O2
Molecular Weight474.90 g/mol
Exact Mass474.14
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESN[C@@H]1CCCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C22H21ClF2N6O2/c23-22(24,25)33-18-5-3-17(4-6-18)30-21(32)14-8-19(15-9-27-13-28-10-15)20(29-11-14)31-7-1-2-16(26)12-31/h3-6,8-11,13,16H,1-2,7,12,26H2,(H,30,32)/t16-/m1/s1
InChIKeyXHKPYWKJUUQQMQ-MRXNPFEDSA-N
XLogP3.89
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195232
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
6-[(3S)-3-cyanopiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198919
6-(3-ethylpyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919209
6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 154012609
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 118198901
N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrrolidin-1-yl-5-(1,2,4-triazin-6-yl)pyridine-3-carboxamide
CID 149027834
6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919180
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 118919276
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 118919306
6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 134288252
tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 131734999

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118198920) is 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is N[C@@H]1CCCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is XHKPYWKJUUQQMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2/c23-22(24,25)33-18-5-3-17(4-6-18)30-21(32)14-8-19(15-9-27-13-28-10-15)20(29-11-14)31-7-1-2-16(26)12-31/h3-6,8-11,13,16H,1-2,7,12,26H2,(H,30,32)/t16-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 474.90 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118198920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).