4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

C21H19F3N6O — CID 156500036

IUPAC4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C21H19F3N6O/c1-11-16(9-26-17(11)19(31)29-12(2)18-27-10-28-30-18)20(5-6-20)14-3-4-15(21(22,23)24)13(7-14)8-25/h3-4,7,9-10,12,26H,5-6H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyQOYSJYDAYLKBNM-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.90
Rot. Bonds5

About 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 156500036) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID156500036
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C21H19F3N6O/c1-11-16(9-26-17(11)19(31)29-12(2)18-27-10-28-30-18)20(5-6-20)14-3-4-15(21(22,23)24)13(7-14)8-25/h3-4,7,9-10,12,26H,5-6H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyQOYSJYDAYLKBNM-UHFFFAOYSA-N
XLogP3.90
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-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

3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 156500079
4-[1-[6-(difluoromethyl)-3-pyridinyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156500169
4-[1-[3-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156791533
3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 155908677
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164609361
4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164610437
4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164610500
4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164610628
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164615075
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164615397
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 164616179
5-chloro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164618450

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 156500036) is 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QOYSJYDAYLKBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-11-16(9-26-17(11)19(31)29-12(2)18-27-10-28-30-18)20(5-6-20)14-3-4-15(21(22,23)24)13(7-14)8-25/h3-4,7,9-10,12,26H,5-6H2,1-2H3,(H,29,31)(H,27,28,30).
What are the key properties of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 156500036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).