2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C27H28F3N5O — CID 130337989

IUPAC2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C27H28F3N5O/c1-26(2,17-31)25-9-8-20(16-33-25)32-12-4-5-21-15-22-23(34-19-10-13-36-14-11-19)6-3-7-24(22)35(21)18-27(28,29)30/h3,6-9,15-16,19,32,34H,10-14,18H2,1-2H3
InChIKeySNUOHCFYYGFFNF-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.45
Rot. Bonds6

About 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337989) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
PubChem CID130337989
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C27H28F3N5O/c1-26(2,17-31)25-9-8-20(16-33-25)32-12-4-5-21-15-22-23(34-19-10-13-36-14-11-19)6-3-7-24(22)35(21)18-27(28,29)30/h3,6-9,15-16,19,32,34H,10-14,18H2,1-2H3
InChIKeySNUOHCFYYGFFNF-UHFFFAOYSA-N
XLogP5.45
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130337857
N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine
CID 130337876
2-Methyl-2-[5-[3-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130337965
2-Methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130338228
2-[5-[3-[1-Ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
CID 130338368
4-(2-fluorophenyl)-N-(oxan-4-yl)-9H-pyrido[3,4-b]indol-7-amine
CID 67994935
4-(2,5-Difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoropyridin-3-yl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol
CID 87703440
1-Cyclohexyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indol-3-amine
CID 90801423
5-Fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine
CID 91266100
1-Cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine
CID 91315677
2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)pyridin-3-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide
CID 130337796
2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)pyridin-3-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide
CID 130337800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337989) is 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)cn1.
What is the InChIKey of 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The InChIKey is SNUOHCFYYGFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-26(2,17-31)25-9-8-20(16-33-25)32-12-4-5-21-15-22-23(34-19-10-13-36-14-11-19)6-3-7-24(22)35(21)18-27(28,29)30/h3,6-9,15-16,19,32,34H,10-14,18H2,1-2H3.
What are the key properties of 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 495.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130337989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).