N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide

C28H34ClFN4O2 — CID 70969754

IUPACN-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C28H34ClFN4O2/c1-28(2,3)25(27(36)31-16-19-12-7-8-14-21(19)29)32-26(35)23-20-13-9-15-22(30)24(20)34(33-23)17-18-10-5-4-6-11-18/h7-9,12-15,18,25H,4-6,10-11,16-17H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyNZHYRFYDYCPCLU-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.87
Rot. Bonds7

About N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide

N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide (PubChem CID 70969754) has the molecular formula C28H34ClFN4O2 and a molecular weight of 513.06 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide
PubChem CID70969754
Molecular FormulaC28H34ClFN4O2
Molecular Weight513.06 g/mol
Exact Mass512.24
IUPAC NameN-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C28H34ClFN4O2/c1-28(2,3)25(27(36)31-16-19-12-7-8-14-21(19)29)32-26(35)23-20-13-9-15-22(30)24(20)34(33-23)17-18-10-5-4-6-11-18/h7-9,12-15,18,25H,4-6,10-11,16-17H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyNZHYRFYDYCPCLU-UHFFFAOYSA-N
XLogP5.87
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide
CID 68893268
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide
CID 143855587
7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68896042
2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 68894011
N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 136602273
7-chloro-N-[(2S)-1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide
CID 143855399
N-[3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 143855222
1-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-N-[1-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969864
1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 162601016
1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxylic acid
CID 68967350
1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969556
2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate
CID 70969815

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide (CID 70969754) is N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide?
The InChIKey is NZHYRFYDYCPCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O2/c1-28(2,3)25(27(36)31-16-19-12-7-8-14-21(19)29)32-26(35)23-20-13-9-15-22(30)24(20)34(33-23)17-18-10-5-4-6-11-18/h7-9,12-15,18,25H,4-6,10-11,16-17H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide?
N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide has a molecular weight of 513.06 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 70969754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).