methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate

C32H42F3N6O5P — CID 176737638

About methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate

methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate (PubChem CID 176737638) has the molecular formula C32H42F3N6O5P and a molecular weight of 678.69 g/mol. Its IUPAC name is methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
• PubChem CID: 176737638
• Molecular Formula: C32H42F3N6O5P
• Molecular Weight: 678.69 g/mol
• Exact Mass: 678.29
• IUPAC Name: methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(-c3nc(N[C@H]4CC[C@H](NC5CC(CNC(=O)OC(C)(C)C)C5)C4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O
• InChI: InChI=1S/C32H42F3N6O5P/c1-31(2,3)46-30(43)38-14-17-11-20(12-17)39-18-7-8-19(13-18)40-29-37-16-24(32(33,34)35)25(41-29)23-15-36-26-21(23)9-10-22(28(42)45-4)27(26)47(5,6)44/h9-10,15-20,36,39H,7-8,11-14H2,1-6H3,(H,38,43)(H,37,40,41)/t17?,18-,19-,20?/m0/s1
• InChIKey: FHBCIAXUFDJZJQ-NUVZVAJJSA-N
• XLogP: 5.90
• TPSA: 147.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate (CID 176737638) is methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?

The canonical SMILES for methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(-c3nc(N[C@H]4CC[C@H](NC5CC(CNC(=O)OC(C)(C)C)C5)C4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O.

What is the InChIKey of methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?

The InChIKey is FHBCIAXUFDJZJQ-NUVZVAJJSA-N. The full InChI is InChI=1S/C32H42F3N6O5P/c1-31(2,3)46-30(43)38-14-17-11-20(12-17)39-18-7-8-19(13-18)40-29-37-16-24(32(33,34)35)25(41-29)23-15-36-26-21(23)9-10-22(28(42)45-4)27(26)47(5,6)44/h9-10,15-20,36,39H,7-8,11-14H2,1-6H3,(H,38,43)(H,37,40,41)/t17?,18-,19-,20?/m0/s1.

What are the key properties of methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?

methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate has a molecular weight of 678.69 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 176737638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).