1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone

C33H44F3N7O2 — CID 155459134

IUPAC1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
SMILESCOCCN(C)CC(=O)N1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C33H44F3N7O2/c1-32(2,37)30-10-8-27(21-40-30)38-13-5-6-28-19-25-18-24(7-9-29(25)43(28)23-33(34,35)36)20-39-26-11-14-42(15-12-26)31(44)22-41(3)16-17-45-4/h7-10,18-19,21,26,38-39H,11-17,20,22-23,37H2,1-4H3
InChIKeyUNWVRTMKNZARNC-UHFFFAOYSA-N
MW627.76 g/mol
LogP3.91
Rot. Bonds12

About 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone

1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone (PubChem CID 155459134) has the molecular formula C33H44F3N7O2 and a molecular weight of 627.76 g/mol. Its IUPAC name is 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
PubChem CID155459134
Molecular FormulaC33H44F3N7O2
Molecular Weight627.76 g/mol
Exact Mass627.35
IUPAC Name1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
SMILESCOCCN(C)CC(=O)N1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C33H44F3N7O2/c1-32(2,37)30-10-8-27(21-40-30)38-13-5-6-28-19-25-18-24(7-9-29(25)43(28)23-33(34,35)36)20-39-26-11-14-42(15-12-26)31(44)22-41(3)16-17-45-4/h7-10,18-19,21,26,38-39H,11-17,20,22-23,37H2,1-4H3
InChIKeyUNWVRTMKNZARNC-UHFFFAOYSA-N
XLogP3.91
TPSA100.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
The IUPAC name of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone (CID 155459134) is 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
The canonical SMILES for 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone is COCCN(C)CC(=O)N1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)N)nc2)n3CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
The InChIKey is UNWVRTMKNZARNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O2/c1-32(2,37)30-10-8-27(21-40-30)38-13-5-6-28-19-25-18-24(7-9-29(25)43(28)23-33(34,35)36)20-39-26-11-14-42(15-12-26)31(44)22-41(3)16-17-45-4/h7-10,18-19,21,26,38-39H,11-17,20,22-23,37H2,1-4H3.
What are the key properties of 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone?
1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone has a molecular weight of 627.76 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[3-[[6-(2-aminopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone is sourced from PubChem (CID 155459134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).