2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide

C24H20ClF3N4O2 — CID 168988790

IUPAC2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide
SMILESCOc1ccc(Cl)c(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3)c1F
InChIInChI=1S/C24H20ClF3N4O2/c1-34-19-5-3-16(25)22(28)20(19)23-21(27)15(6-7-29-23)24(33)31-17-8-12(26)2-4-18(17)32-11-13-9-14(32)10-30-13/h2-8,13-14,30H,9-11H2,1H3,(H,31,33)/t13-,14-/m1/s1
InChIKeyWESOPKRYRUCCQN-ZIAGYGMSSA-N
MW488.90 g/mol
LogP4.63
Rot. Bonds5

About 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide

2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide (PubChem CID 168988790) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide
PubChem CID168988790
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Name2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide
SMILESCOc1ccc(Cl)c(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3)c1F
InChIInChI=1S/C24H20ClF3N4O2/c1-34-19-5-3-16(25)22(28)20(19)23-21(27)15(6-7-29-23)24(33)31-17-8-12(26)2-4-18(17)32-11-13-9-14(32)10-30-13/h2-8,13-14,30H,9-11H2,1H3,(H,31,33)/t13-,14-/m1/s1
InChIKeyWESOPKRYRUCCQN-ZIAGYGMSSA-N
XLogP4.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-2-fluoro-3-(2-fluoro-6-methoxyphenyl)benzamide
CID 168988913
N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139446123
N-[5-fluoro-2-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445980
N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
CID 177108950
3-fluoro-N-(4-fluoro-2-methoxyphenyl)-2-hydrazinylpyridine-4-carboxamide
CID 105388058
N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
CID 170090312
2,5-dichloro-N-(4-fluoro-2-methoxyphenyl)pyridine-4-carboxamide
CID 114918264
2-(2-fluoro-6-methoxyphenyl)-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
4-chloro-N-(4-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 81227053
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
CID 168988664
N-[2-[(5-chloro-2-methoxybenzoyl)amino]-4-fluorophenyl]pyridine-2-carboxamide
CID 55834271

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide (CID 168988790) is 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide is COc1ccc(Cl)c(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@H]3C[C@@H]2CN3)c1F.
What is the InChIKey of 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide?
The InChIKey is WESOPKRYRUCCQN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-34-19-5-3-16(25)22(28)20(19)23-21(27)15(6-7-29-23)24(33)31-17-8-12(26)2-4-18(17)32-11-13-9-14(32)10-30-13/h2-8,13-14,30H,9-11H2,1H3,(H,31,33)/t13-,14-/m1/s1.
What are the key properties of 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide?
2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide has a molecular weight of 488.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoro-6-methoxyphenyl)-N-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluorophenyl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 168988790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).