2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide

C33H40F3N7O3 — CID 130337796

About 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide

2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide (PubChem CID 130337796) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide
• PubChem CID: 130337796
• Molecular Formula: C33H40F3N7O3
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.31
• IUPAC Name: 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide
• SMILES: CN(CC(O)CO)C(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C33H40F3N7O3/c1-32(2,21-37)30-10-9-24(17-39-30)38-13-5-6-25-16-27-28(7-4-8-29(27)43(25)22-33(34,35)36)40-23-11-14-42(15-12-23)19-31(46)41(3)18-26(45)20-44/h4,7-10,16-17,23,26,38,40,44-45H,11-15,18-20,22H2,1-3H3
• InChIKey: SCXNOCAJFHQJCR-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 129.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide?

The IUPAC name of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide (CID 130337796) is 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide.

What is the SMILES notation for 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide?

The canonical SMILES for 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide is CN(CC(O)CO)C(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.

What is the InChIKey of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide?

The InChIKey is SCXNOCAJFHQJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-32(2,21-37)30-10-9-24(17-39-30)38-13-5-6-25-16-27-28(7-4-8-29(27)43(25)22-33(34,35)36)40-23-11-14-42(15-12-23)19-31(46)41(3)18-26(45)20-44/h4,7-10,16-17,23,26,38,40,44-45H,11-15,18-20,22H2,1-3H3.

What are the key properties of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide?

2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide has a molecular weight of 639.72 g/mol, XLogP of 3.55, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide is sourced from PubChem (CID 130337796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).