4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide

C25H28F3N5O3 — CID 164993057

IUPAC4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc(C)ccc2C)ccc1-n1nc(C(C)C(F)(F)F)c(N)c1C(N)=O
InChIInChI=1S/C25H28F3N5O3/c1-5-36-19-11-16(12-31-24(35)17-10-13(2)6-7-14(17)3)8-9-18(19)33-22(23(30)34)20(29)21(32-33)15(4)25(26,27)28/h6-11,15H,5,12,29H2,1-4H3,(H2,30,34)(H,31,35)
InChIKeyFGUJWGMDNMANBW-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.16
Rot. Bonds8

About 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide

4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide (PubChem CID 164993057) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide
PubChem CID164993057
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc(C)ccc2C)ccc1-n1nc(C(C)C(F)(F)F)c(N)c1C(N)=O
InChIInChI=1S/C25H28F3N5O3/c1-5-36-19-11-16(12-31-24(35)17-10-13(2)6-7-14(17)3)8-9-18(19)33-22(23(30)34)20(29)21(32-33)15(4)25(26,27)28/h6-11,15H,5,12,29H2,1-4H3,(H2,30,34)(H,31,35)
InChIKeyFGUJWGMDNMANBW-UHFFFAOYSA-N
XLogP4.16
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[4-[[(2-cyclopropyloxy-5-fluorobenzoyl)amino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane
CID 165053519
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
N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide
CID 164968126
4-amino-1-[2-ethoxy-6-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 164784326
4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 164996421
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164960405
N-[(3-aminophenyl)methyl]-2-ethoxy-5-methylbenzamide
CID 130278867
N-[(3,4-diethoxyphenyl)methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100715734
N-(2-aminoethyl)-2-ethoxy-5-methylbenzamide
CID 84613985
4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 165036856
2,5-dimethyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7974414

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide (CID 164993057) is 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide is CCOc1cc(CNC(=O)c2cc(C)ccc2C)ccc1-n1nc(C(C)C(F)(F)F)c(N)c1C(N)=O.
What is the InChIKey of 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide?
The InChIKey is FGUJWGMDNMANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-5-36-19-11-16(12-31-24(35)17-10-13(2)6-7-14(17)3)8-9-18(19)33-22(23(30)34)20(29)21(32-33)15(4)25(26,27)28/h6-11,15H,5,12,29H2,1-4H3,(H2,30,34)(H,31,35).
What are the key properties of 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide?
4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 164993057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).