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

C21H19F3N6O — CID 174190004

IUPAC4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)cn(C(C)c2ncn[nH]2)c1C(N)=O
InChIInChI=1S/C21H19F3N6O/c1-11-16(9-30(17(11)18(26)31)12(2)19-27-10-28-29-19)20(5-6-20)14-3-4-15(21(22,23)24)13(7-14)8-25/h3-4,7,9-10,12H,5-6H2,1-2H3,(H2,26,31)(H,27,28,29)
InChIKeyQXPWVYNUASDBAF-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.59
Rot. Bonds5

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

4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 174190004) 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-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
PubChem CID174190004
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)cn(C(C)c2ncn[nH]2)c1C(N)=O
InChIInChI=1S/C21H19F3N6O/c1-11-16(9-30(17(11)18(26)31)12(2)19-27-10-28-29-19)20(5-6-20)14-3-4-15(21(22,23)24)13(7-14)8-25/h3-4,7,9-10,12H,5-6H2,1-2H3,(H2,26,31)(H,27,28,29)
InChIKeyQXPWVYNUASDBAF-UHFFFAOYSA-N
XLogP3.59
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (CID 174190004) is 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)cn(C(C)c2ncn[nH]2)c1C(N)=O.
What is the InChIKey of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is QXPWVYNUASDBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-11-16(9-30(17(11)18(26)31)12(2)19-27-10-28-29-19)20(5-6-20)14-3-4-15(21(22,23)24)13(7-14)8-25/h3-4,7,9-10,12H,5-6H2,1-2H3,(H2,26,31)(H,27,28,29).
What are the key properties of 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 174190004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).