N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H19ClFN3O — CID 170431408

IUPACN-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2CC(C1)N2C(=O)Nc1ccc(Cl)c(-c2cncc(F)c2)c1
InChIInChI=1S/C19H19ClFN3O/c1-11-4-15-8-16(5-11)24(15)19(25)23-14-2-3-18(20)17(7-14)12-6-13(21)10-22-9-12/h2-3,6-7,9-11,15-16H,4-5,8H2,1H3,(H,23,25)
InChIKeyCXTPCPCWWMSXCV-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.95
Rot. Bonds2

About N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 170431408) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID170431408
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC NameN-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2CC(C1)N2C(=O)Nc1ccc(Cl)c(-c2cncc(F)c2)c1
InChIInChI=1S/C19H19ClFN3O/c1-11-4-15-8-16(5-11)24(15)19(25)23-14-2-3-18(20)17(7-14)12-6-13(21)10-22-9-12/h2-3,6-7,9-11,15-16H,4-5,8H2,1H3,(H,23,25)
InChIKeyCXTPCPCWWMSXCV-UHFFFAOYSA-N
XLogP4.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941188
(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447711
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381
N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677509
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
(1R,2S,5R)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617417
(1S)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617237
N-[3-(azetidin-1-yl)-4-chlorophenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941334
(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941268

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 170431408) is N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC1CC2CC(C1)N2C(=O)Nc1ccc(Cl)c(-c2cncc(F)c2)c1.
What is the InChIKey of N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is CXTPCPCWWMSXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c1-11-4-15-8-16(5-11)24(15)19(25)23-14-2-3-18(20)17(7-14)12-6-13(21)10-22-9-12/h2-3,6-7,9-11,15-16H,4-5,8H2,1H3,(H,23,25).
What are the key properties of N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 359.83 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 170431408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).