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

C31H39F4N7 — CID 157048284

IUPAC2-[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
SMILESC.C=C(NCC1=NC(c2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)=NC1)c1ccn(C2CCC2)c1
InChIInChI=1S/C30H35F4N7.CH4/c1-19(20-9-12-40(16-20)22-5-3-6-22)35-14-21-15-36-29(37-21)28-13-23-25(38-26-10-11-39(2)17-24(26)31)7-4-8-27(23)41(28)18-30(32,33)34;/h4,7-9,12-13,16,22,24,26,35,38H,1,3,5-6,10-11,14-15,17-18H2,2H3;1H4
InChIKeyDMRGBGCJZBRZPS-UHFFFAOYSA-N
MW585.69 g/mol
LogP6.28
Rot. Bonds9

About 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

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 (PubChem CID 157048284) has the molecular formula C31H39F4N7 and a molecular weight of 585.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157048284
Molecular FormulaC31H39F4N7
Molecular Weight585.69 g/mol
Exact Mass585.32
IUPAC Name2-[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
SMILESC.C=C(NCC1=NC(c2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)=NC1)c1ccn(C2CCC2)c1
InChIInChI=1S/C30H35F4N7.CH4/c1-19(20-9-12-40(16-20)22-5-3-6-22)35-14-21-15-36-29(37-21)28-13-23-25(38-26-10-11-39(2)17-24(26)31)7-4-8-27(23)41(28)18-30(32,33)34;/h4,7-9,12-13,16,22,24,26,35,38H,1,3,5-6,10-11,14-15,17-18H2,2H3;1H4
InChIKeyDMRGBGCJZBRZPS-UHFFFAOYSA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048267
1-(3-fluorocyclopentyl)-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]pyrrole-3-carboxamide
CID 157047770
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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide
CID 157047363
1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide
CID 157047656
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]acetamide
CID 166562375
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
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-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide
CID 157047307
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294908
N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264
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]indolizine-2-carboxamide
CID 157047476
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C(NCC1=NC(c2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)=NC1)c1ccn(C2CCC2)c1.
What is the InChIKey of 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?
The InChIKey is DMRGBGCJZBRZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N7.CH4/c1-19(20-9-12-40(16-20)22-5-3-6-22)35-14-21-15-36-29(37-21)28-13-23-25(38-26-10-11-39(2)17-24(26)31)7-4-8-27(23)41(28)18-30(32,33)34;/h4,7-9,12-13,16,22,24,26,35,38H,1,3,5-6,10-11,14-15,17-18H2,2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 585.69 g/mol, XLogP of 6.28, 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-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 is sourced from PubChem (CID 157048284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).