2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C34H42F3N7O — CID 130338165

IUPAC2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCN(CCO)CC5)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C34H42F3N7O/c1-33(2,23-38)32-9-8-26(22-40-32)39-14-4-5-28-21-29-30(6-3-7-31(29)44(28)24-34(35,36)37)41-25-10-17-43(18-11-25)27-12-15-42(16-13-27)19-20-45/h3,6-9,21-22,25,27,39,41,45H,10-20,24H2,1-2H3
InChIKeyVUCORJKUZORNBM-UHFFFAOYSA-N
MW621.75 g/mol
LogP5.20
Rot. Bonds9

About 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130338165) has the molecular formula C34H42F3N7O and a molecular weight of 621.75 g/mol. Its IUPAC name is 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID130338165
Molecular FormulaC34H42F3N7O
Molecular Weight621.75 g/mol
Exact Mass621.34
IUPAC Name2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCN(CCO)CC5)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C34H42F3N7O/c1-33(2,23-38)32-9-8-26(22-40-32)39-14-4-5-28-21-29-30(6-3-7-31(29)44(28)24-34(35,36)37)41-25-10-17-43(18-11-25)27-12-15-42(16-13-27)19-20-45/h3,6-9,21-22,25,27,39,41,45H,10-20,24H2,1-2H3
InChIKeyVUCORJKUZORNBM-UHFFFAOYSA-N
XLogP5.20
TPSA92.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130338165) is 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-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-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCN(CCO)CC5)CC4)cccc3n2CC(F)(F)F)cn1.
What is the InChIKey of 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is VUCORJKUZORNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N7O/c1-33(2,23-38)32-9-8-26(22-40-32)39-14-4-5-28-21-29-30(6-3-7-31(29)44(28)24-34(35,36)37)41-25-10-17-43(18-11-25)27-12-15-42(16-13-27)19-20-45/h3,6-9,21-22,25,27,39,41,45H,10-20,24H2,1-2H3.
What are the key properties of 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 621.75 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130338165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).