3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde

C28H34F3N5O4S — CID 145356132

About 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde

3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde (PubChem CID 145356132) has the molecular formula C28H34F3N5O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde
• PubChem CID: 145356132
• Molecular Formula: C28H34F3N5O4S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.23
• IUPAC Name: 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde
• SMILES: CNCC(O)CO.O=Cc1ccc(NCC#Cc2cc3c(NC4CCS(=O)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C24H23F3N4O2S.C4H11NO2/c25-24(26,27)16-31-20(3-2-10-28-18-6-7-19(15-32)29-14-18)13-21-22(4-1-5-23(21)31)30-17-8-11-34(33)12-9-17;1-5-2-4(7)3-6/h1,4-7,13-15,17,28,30H,8-12,16H2;4-7H,2-3H2,1H3
• InChIKey: ATIPNRUSDVHSMY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 128.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde?

The IUPAC name of 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde (CID 145356132) is 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde.

What is the SMILES notation for 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde?

The canonical SMILES for 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde is CNCC(O)CO.O=Cc1ccc(NCC#Cc2cc3c(NC4CCS(=O)CC4)cccc3n2CC(F)(F)F)cn1.

What is the InChIKey of 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde?

The InChIKey is ATIPNRUSDVHSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2S.C4H11NO2/c25-24(26,27)16-31-20(3-2-10-28-18-6-7-19(15-32)29-14-18)13-21-22(4-1-5-23(21)31)30-17-8-11-34(33)12-9-17;1-5-2-4(7)3-6/h1,4-7,13-15,17,28,30H,8-12,16H2;4-7H,2-3H2,1H3.

What are the key properties of 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde?

3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde has a molecular weight of 593.67 g/mol, XLogP of 2.76, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methylamino)propane-1,2-diol;5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carbaldehyde is sourced from PubChem (CID 145356132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).