2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C28H30F3N5O — CID 170335499

IUPAC2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(CN4CCC(O)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C28H30F3N5O/c1-27(2,18-32)26-9-8-21(16-34-26)33-12-4-6-22-15-24-20(17-35-13-10-23(37)11-14-35)5-3-7-25(24)36(22)19-28(29,30)31/h3,5,7-9,15-16,23,33,37H,10-14,17,19H2,1-2H3
InChIKeyXCYOMPASPCVIIB-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.82
Rot. Bonds6

About 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 170335499) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID170335499
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(CN4CCC(O)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C28H30F3N5O/c1-27(2,18-32)26-9-8-21(16-34-26)33-12-4-6-22-15-24-20(17-35-13-10-23(37)11-14-35)5-3-7-25(24)36(22)19-28(29,30)31/h3,5,7-9,15-16,23,33,37H,10-14,17,19H2,1-2H3
InChIKeyXCYOMPASPCVIIB-UHFFFAOYSA-N
XLogP4.82
TPSA77.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.82
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

5-Vinyl-3-pyridinecarbonitrile, 15b
CID 44252054
5-Vinyl-3-pyridinecarbonitrile, 15a
CID 44473013
5-Vinyl-3-pyridinecarbonitrile, 15c
CID 44473014
(E)-5-(4-((4-hydroxypiperidin-1-yl)methyl)styryl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 46881556
(E)-5-(3-((4-hydroxypiperidin-1-yl)methyl)styryl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 46881640
(E)-5-(2-(5-((4-hydroxypiperidin-1-yl)methyl)pyridin-2-yl)vinyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 46881681
(E)-5-(2-(6-((4-hydroxypiperidin-1-yl)methyl)pyridin-2-yl)vinyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 46881775
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
3-(5-Amino-4-fluoro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367750
3-[5-Amino-4-(difluoromethyl)pyridin-3-yl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367914
3-[5-Amino-4-(difluoromethyl)pyridin-3-yl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
CID 137422727
(2R)-2-[[3-fluoro-6-(1-methylindol-4-yl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312646

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 170335499) is 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(CN4CCC(O)CC4)cccc3n2CC(F)(F)F)cn1.
What is the InChIKey of 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is XCYOMPASPCVIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-27(2,18-32)26-9-8-21(16-34-26)33-12-4-6-22-15-24-20(17-35-13-10-23(37)11-14-35)5-3-7-25(24)36(22)19-28(29,30)31/h3,5,7-9,15-16,23,33,37H,10-14,17,19H2,1-2H3.
What are the key properties of 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 509.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 170335499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).