4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide

C26H29F2N5O2 — CID 164996421

IUPAC4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
SMILESCc1ccc(C)c(C(=O)NCc2ccc(-n3nc(C4CCC(F)(F)CC4)c(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H29F2N5O2/c1-15-3-4-16(2)20(13-15)25(35)31-14-17-5-7-19(8-6-17)33-23(24(30)34)21(29)22(32-33)18-9-11-26(27,28)12-10-18/h3-8,13,18H,9-12,14,29H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyXWUYMTRWHFLCON-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.39
Rot. Bonds6

About 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide

4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide (PubChem CID 164996421) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
PubChem CID164996421
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
SMILESCc1ccc(C)c(C(=O)NCc2ccc(-n3nc(C4CCC(F)(F)CC4)c(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H29F2N5O2/c1-15-3-4-16(2)20(13-15)25(35)31-14-17-5-7-19(8-6-17)33-23(24(30)34)21(29)22(32-33)18-9-11-26(27,28)12-10-18/h3-8,13,18H,9-12,14,29H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyXWUYMTRWHFLCON-UHFFFAOYSA-N
XLogP4.39
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 165036856
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(4-hydroxycyclohexyl)pyrazole-5-carboxamide;methane
CID 164992271
4-amino-3-cyclopentyl-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide;4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]-3-(oxan-3-yl)pyrazole-5-carboxamide;4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 164966091
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(oxan-4-yl)pyrazole-5-carboxylic acid
CID 165037096
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164960405
4-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3-(oxolan-3-yl)pyrazole-5-carboxamide
CID 164784429
4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-5-carboxylic acid
CID 164784378
4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide
CID 164993057
2-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 164954047
N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide
CID 165104174
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxylic acid;methane
CID 165004214
ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate
CID 164784352

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide (CID 164996421) is 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide is Cc1ccc(C)c(C(=O)NCc2ccc(-n3nc(C4CCC(F)(F)CC4)c(N)c3C(N)=O)cc2)c1.
What is the InChIKey of 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide?
The InChIKey is XWUYMTRWHFLCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-15-3-4-16(2)20(13-15)25(35)31-14-17-5-7-19(8-6-17)33-23(24(30)34)21(29)22(32-33)18-9-11-26(27,28)12-10-18/h3-8,13,18H,9-12,14,29H2,1-2H3,(H2,30,34)(H,31,35).
What are the key properties of 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide?
4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 164996421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).