2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H24BrF2N5O2 — CID 169249098

IUPAC2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC1(c2nn(C3CCC(F)(F)CC3)c(-c3cc(=O)c4c(C(N)=O)nccc4[nH]3)c2Br)CCC1
InChIInChI=1S/C23H24BrF2N5O2/c1-22(6-2-7-22)20-17(24)19(31(30-20)12-3-8-23(25,26)9-4-12)14-11-15(32)16-13(29-14)5-10-28-18(16)21(27)33/h5,10-12H,2-4,6-9H2,1H3,(H2,27,33)(H,29,32)
InChIKeyRRXNBZCPJGASIZ-UHFFFAOYSA-N
MW520.38 g/mol
LogP4.84
Rot. Bonds4

About 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169249098) has the molecular formula C23H24BrF2N5O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169249098
Molecular FormulaC23H24BrF2N5O2
Molecular Weight520.38 g/mol
Exact Mass519.11
IUPAC Name2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC1(c2nn(C3CCC(F)(F)CC3)c(-c3cc(=O)c4c(C(N)=O)nccc4[nH]3)c2Br)CCC1
InChIInChI=1S/C23H24BrF2N5O2/c1-22(6-2-7-22)20-17(24)19(31(30-20)12-3-8-23(25,26)9-4-12)14-11-15(32)16-13(29-14)5-10-28-18(16)21(27)33/h5,10-12H,2-4,6-9H2,1H3,(H2,27,33)(H,29,32)
InChIKeyRRXNBZCPJGASIZ-UHFFFAOYSA-N
XLogP4.84
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249040
2-[1-(4,4-difluorocyclohexyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249815
2-[(1R)-2-(4,4-difluorocyclohexyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021093
2-[6-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)-3-pyridinyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 169249780
2-[(1R,2S)-2-[(1R)-4,4-difluorocycloheptyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021670
2-[2-(4,4-difluorocycloheptyl)-5,5-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021429
2-[5-chloro-4-(3,3-difluorocyclopentyl)-2-methylphenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;ethane
CID 169256508
2-[2-[(3aS,6aR)-5,5-difluoro-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pentalen-2-yl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021619
2-[4-(4,4-difluorocyclohexyl)-3-bicyclo[4.1.0]heptanyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021669
2-[(1R)-2-(4,4-difluorocycloheptyl)-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021214
2-[2-[(1S)-4,4-difluorocycloheptyl]-5,5-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021533
2-[2-cyclohexyl-4-(3,3-difluorocyclobutyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;fluoroform
CID 169249343

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169249098) is 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is CC1(c2nn(C3CCC(F)(F)CC3)c(-c3cc(=O)c4c(C(N)=O)nccc4[nH]3)c2Br)CCC1.
What is the InChIKey of 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is RRXNBZCPJGASIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N5O2/c1-22(6-2-7-22)20-17(24)19(31(30-20)12-3-8-23(25,26)9-4-12)14-11-15(32)16-13(29-14)5-10-28-18(16)21(27)33/h5,10-12H,2-4,6-9H2,1H3,(H2,27,33)(H,29,32).
What are the key properties of 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 520.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(4,4-difluorocyclohexyl)-5-(1-methylcyclobutyl)pyrazol-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169249098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).