2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C31H39F4N7 — CID 166849035

IUPAC2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=C(NCC1=NC(c2cc3c(NC4CN(CC)CCC4F)cccc3n2CC(F)(F)F)=NC1)c1ccn(C(C)(C)C)c1
InChIInChI=1S/C31H39F4N7/c1-6-40-12-11-24(32)26(18-40)39-25-8-7-9-27-23(25)14-28(42(27)19-31(33,34)35)29-37-16-22(38-29)15-36-20(2)21-10-13-41(17-21)30(3,4)5/h7-10,13-14,17,24,26,36,39H,2,6,11-12,15-16,18-19H2,1,3-5H3
InChIKeyREIVLBODYNUWTI-UHFFFAOYSA-N
MW585.69 g/mol
LogP6.07
Rot. Bonds9

About 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 166849035) has the molecular formula C31H39F4N7 and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID166849035
Molecular FormulaC31H39F4N7
Molecular Weight585.69 g/mol
Exact Mass585.32
IUPAC Name2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=C(NCC1=NC(c2cc3c(NC4CN(CC)CCC4F)cccc3n2CC(F)(F)F)=NC1)c1ccn(C(C)(C)C)c1
InChIInChI=1S/C31H39F4N7/c1-6-40-12-11-24(32)26(18-40)39-25-8-7-9-27-23(25)14-28(42(27)19-31(33,34)35)29-37-16-22(38-29)15-36-20(2)21-10-13-41(17-21)30(3,4)5/h7-10,13-14,17,24,26,36,39H,2,6,11-12,15-16,18-19H2,1,3-5H3
InChIKeyREIVLBODYNUWTI-UHFFFAOYSA-N
XLogP6.07
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine 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

2-[5-[[1-(1-cyclobutylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;methane
CID 157048284
1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048236
2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048267
2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048324
1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048206
1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048288
1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048410
1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157047691
butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 175842491
1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157047388
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-fluoropropan-2-yl)pyrrole-3-carboxamide
CID 157047950
1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazole-4-carboxamide
CID 157047378

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 166849035) is 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is C=C(NCC1=NC(c2cc3c(NC4CN(CC)CCC4F)cccc3n2CC(F)(F)F)=NC1)c1ccn(C(C)(C)C)c1.
What is the InChIKey of 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is REIVLBODYNUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N7/c1-6-40-12-11-24(32)26(18-40)39-25-8-7-9-27-23(25)14-28(42(27)19-31(33,34)35)29-37-16-22(38-29)15-36-20(2)21-10-13-41(17-21)30(3,4)5/h7-10,13-14,17,24,26,36,39H,2,6,11-12,15-16,18-19H2,1,3-5H3.
What are the key properties of 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 585.69 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 166849035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).