1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide

C33H31F3N4O2 — CID 123797776

IUPAC1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCCc1c(C(F)(F)F)cc(C(=O)Nc2cccc(C(NCC3CC3)c3ccccc3OC)c2)n1-c1cccc(C#N)c1
InChIInChI=1S/C33H31F3N4O2/c1-3-28-27(33(34,35)36)18-29(40(28)25-11-6-8-22(16-25)19-37)32(41)39-24-10-7-9-23(17-24)31(38-20-21-14-15-21)26-12-4-5-13-30(26)42-2/h4-13,16-18,21,31,38H,3,14-15,20H2,1-2H3,(H,39,41)
InChIKeyCEVMNRZXUQDJOA-UHFFFAOYSA-N
MW572.63 g/mol
LogP7.28
Rot. Bonds10

About 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide

1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide (PubChem CID 123797776) has the molecular formula C33H31F3N4O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide
PubChem CID123797776
Molecular FormulaC33H31F3N4O2
Molecular Weight572.63 g/mol
Exact Mass572.24
IUPAC Name1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCCc1c(C(F)(F)F)cc(C(=O)Nc2cccc(C(NCC3CC3)c3ccccc3OC)c2)n1-c1cccc(C#N)c1
InChIInChI=1S/C33H31F3N4O2/c1-3-28-27(33(34,35)36)18-29(40(28)25-11-6-8-22(16-25)19-37)32(41)39-24-10-7-9-23(17-24)31(38-20-21-14-15-21)26-12-4-5-13-30(26)42-2/h4-13,16-18,21,31,38H,3,14-15,20H2,1-2H3,(H,39,41)
InChIKeyCEVMNRZXUQDJOA-UHFFFAOYSA-N
XLogP7.28
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356201
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 137355386
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665497
tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681686
1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665710
[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
CID 175106240
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride
CID 126665613
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665701

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide (CID 123797776) is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide is CCc1c(C(F)(F)F)cc(C(=O)Nc2cccc(C(NCC3CC3)c3ccccc3OC)c2)n1-c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide?
The InChIKey is CEVMNRZXUQDJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2/c1-3-28-27(33(34,35)36)18-29(40(28)25-11-6-8-22(16-25)19-37)32(41)39-24-10-7-9-23(17-24)31(38-20-21-14-15-21)26-12-4-5-13-30(26)42-2/h4-13,16-18,21,31,38H,3,14-15,20H2,1-2H3,(H,39,41).
What are the key properties of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide?
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 123797776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).