6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C32H29ClF5N7O2 — CID 158319609

IUPAC6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(CC2(F)CNC2)cc1)c1ccc(Cl)nc1.O=C(Nc1ccc(CC2(F)CNC2)cc1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H15ClFN3O.C16H14F4N4O/c17-14-6-3-12(8-20-14)15(22)21-13-4-1-11(2-5-13)7-16(18)9-19-10-16;17-15(8-21-9-15)5-10-1-3-12(4-2-10)24-13(25)11-6-22-14(23-7-11)16(18,19)20/h1-6,8,19H,7,9-10H2,(H,21,22);1-4,6-7,21H,5,8-9H2,(H,24,25)
InChIKeyGORKPNZKCXDLOP-UHFFFAOYSA-N
MW674.07 g/mol
LogP5.44
Rot. Bonds8

About 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 158319609) has the molecular formula C32H29ClF5N7O2 and a molecular weight of 674.07 g/mol. Its IUPAC name is 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID158319609
Molecular FormulaC32H29ClF5N7O2
Molecular Weight674.07 g/mol
Exact Mass673.20
IUPAC Name6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(CC2(F)CNC2)cc1)c1ccc(Cl)nc1.O=C(Nc1ccc(CC2(F)CNC2)cc1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H15ClFN3O.C16H14F4N4O/c17-14-6-3-12(8-20-14)15(22)21-13-4-1-11(2-5-13)7-16(18)9-19-10-16;17-15(8-21-9-15)5-10-1-3-12(4-2-10)24-13(25)11-6-22-14(23-7-11)16(18,19)20/h1-6,8,19H,7,9-10H2,(H,21,22);1-4,6-7,21H,5,8-9H2,(H,24,25)
InChIKeyGORKPNZKCXDLOP-UHFFFAOYSA-N
XLogP5.44
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.07
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(6-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 81368393
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CID 145023084
N-(6-chloro-3-pyridinyl)-4-(trifluoromethyl)benzamide
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N-(6-bromo-3-pyridinyl)-6-chloropyridine-3-carboxamide
CID 103789282
6-bromo-N-(6-chloro-3-pyridinyl)pyridine-3-carboxamide
CID 79420958
4-chloro-5-cyclopropyl-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-1H-pyrazole-3-carboxamide
CID 118903584
N-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 91649769
N-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 64794112
6-chloro-N-(2-chloropyrimidin-5-yl)pyridine-3-carboxamide
CID 10125350
N-(6-chloropyrazin-2-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 86817104
N-(4-bromo-3-fluorophenyl)-6-chloropyridine-3-carboxamide
CID 65435923
N-(4-bromo-3-chlorophenyl)-6-chloropyridine-3-carboxamide
CID 113278384

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 158319609) is 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(CC2(F)CNC2)cc1)c1ccc(Cl)nc1.O=C(Nc1ccc(CC2(F)CNC2)cc1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is GORKPNZKCXDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O.C16H14F4N4O/c17-14-6-3-12(8-20-14)15(22)21-13-4-1-11(2-5-13)7-16(18)9-19-10-16;17-15(8-21-9-15)5-10-1-3-12(4-2-10)24-13(25)11-6-22-14(23-7-11)16(18,19)20/h1-6,8,19H,7,9-10H2,(H,21,22);1-4,6-7,21H,5,8-9H2,(H,24,25).
What are the key properties of 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 674.07 g/mol, XLogP of 5.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 158319609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).