5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide

C26H27BrF2N4O3 — CID 175582397

IUPAC5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(N3CCC(F)(F)CC3)nc(C)c(Br)c2-c2ccncc2)c(OC)c1
InChIInChI=1S/C26H27BrF2N4O3/c1-16-23(27)21(17-6-10-30-11-7-17)22(24(32-16)33-12-8-26(28,29)9-13-33)25(34)31-15-18-4-5-19(35-2)14-20(18)36-3/h4-7,10-11,14H,8-9,12-13,15H2,1-3H3,(H,31,34)
InChIKeyMTCNCODJQRVLAZ-UHFFFAOYSA-N
MW561.43 g/mol
LogP5.40
Rot. Bonds7

About 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide

5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 175582397) has the molecular formula C26H27BrF2N4O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide
PubChem CID175582397
Molecular FormulaC26H27BrF2N4O3
Molecular Weight561.43 g/mol
Exact Mass560.12
IUPAC Name5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(N3CCC(F)(F)CC3)nc(C)c(Br)c2-c2ccncc2)c(OC)c1
InChIInChI=1S/C26H27BrF2N4O3/c1-16-23(27)21(17-6-10-30-11-7-17)22(24(32-16)33-12-8-26(28,29)9-13-33)25(34)31-15-18-4-5-19(35-2)14-20(18)36-3/h4-7,10-11,14H,8-9,12-13,15H2,1-3H3,(H,31,34)
InChIKeyMTCNCODJQRVLAZ-UHFFFAOYSA-N
XLogP5.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
CID 167313541
4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
CID 167313493
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
CID 146526092
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide
CID 146526119
4-amino-N-[(2,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 81235643
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-methylpyridine-2-carboxamide
CID 146080495
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506
N-[(2,4-dimethoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
CID 118754590
N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592642
8-bromo-N-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-methylpyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170354594
ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 11964076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide (CID 175582397) is 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2c(N3CCC(F)(F)CC3)nc(C)c(Br)c2-c2ccncc2)c(OC)c1.
What is the InChIKey of 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is MTCNCODJQRVLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O3/c1-16-23(27)21(17-6-10-30-11-7-17)22(24(32-16)33-12-8-26(28,29)9-13-33)25(34)31-15-18-4-5-19(35-2)14-20(18)36-3/h4-7,10-11,14H,8-9,12-13,15H2,1-3H3,(H,31,34).
What are the key properties of 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide?
5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 561.43 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 175582397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).