3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide

C33H40FN7O3 — CID 166883258

IUPAC3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide
SMILESCCc1ccc(C2(C)C=CC(CCN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C(C#N)CC)n4)C(F)C3)=CC2O)cc1
InChIInChI=1S/C33H40FN7O3/c1-4-22-6-8-25(9-7-22)32(3)12-10-23(18-28(32)42)11-16-40-17-14-33(13-15-35,27(34)21-40)41-20-26(29(37)43)30(39-41)38-31(44)24(5-2)19-36/h6-10,12,18,20,24,27-28,42H,4-5,11,13-14,16-17,21H2,1-3H3,(H2,37,43)(H,38,39,44)
InChIKeyUONBOUNMHWYTIY-UHFFFAOYSA-N
MW601.73 g/mol
LogP3.89
Rot. Bonds11

About 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide

3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 166883258) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide
PubChem CID166883258
Molecular FormulaC33H40FN7O3
Molecular Weight601.73 g/mol
Exact Mass601.32
IUPAC Name3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide
SMILESCCc1ccc(C2(C)C=CC(CCN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C(C#N)CC)n4)C(F)C3)=CC2O)cc1
InChIInChI=1S/C33H40FN7O3/c1-4-22-6-8-25(9-7-22)32(3)12-10-23(18-28(32)42)11-16-40-17-14-33(13-15-35,27(34)21-40)41-20-26(29(37)43)30(39-41)38-31(44)24(5-2)19-36/h6-10,12,18,20,24,27-28,42H,4-5,11,13-14,16-17,21H2,1-3H3,(H2,37,43)(H,38,39,44)
InChIKeyUONBOUNMHWYTIY-UHFFFAOYSA-N
XLogP3.89
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CID 132088378
US11731943, Example 13
CID 132100608
3-[(2-Cyanocyclopropanecarbonyl) amino]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]-4-piperidyl]pyrazole-4-carboxamide
CID 132100666
US11731943, Example 229
CID 132100668
1-[4-(Cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]-4-piperidyl]-3-(cyclopropanecarbonylamino) pyrazole-4-carboxamide
CID 132100680
US11731943, Example 259
CID 132100962
3-[(2-Cyanocyclopropanecarbonyl) amino]-1-[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)-3-hydroxy-phenyl]methyl]-3-fluoro-4-piperidyl]pyrazole-4-carboxamide
CID 132100976
US11731943, Example 212
CID 132101345
US11731943, Example 15
CID 132088675
US11731943, Example 12
CID 132100610
US11731943, Example 271
CID 132100677
US11731943, Example 156
CID 132088223

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide (CID 166883258) is 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide is CCc1ccc(C2(C)C=CC(CCN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C(C#N)CC)n4)C(F)C3)=CC2O)cc1.
What is the InChIKey of 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is UONBOUNMHWYTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-4-22-6-8-25(9-7-22)32(3)12-10-23(18-28(32)42)11-16-40-17-14-33(13-15-35,27(34)21-40)41-20-26(29(37)43)30(39-41)38-31(44)24(5-2)19-36/h6-10,12,18,20,24,27-28,42H,4-5,11,13-14,16-17,21H2,1-3H3,(H2,37,43)(H,38,39,44).
What are the key properties of 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide?
3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 601.73 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 166883258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).