tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H43F3N6O4 — CID 157048109

About tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 157048109) has the molecular formula C35H43F3N6O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 157048109
• Molecular Formula: C35H43F3N6O4
• Molecular Weight: 668.76 g/mol
• Exact Mass: 668.33
• IUPAC Name: tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c4ccccc4)n2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C35H43F3N6O4/c1-33(2,3)47-31(45)43(32(46)48-34(4,5)6)30-21-27(40-44(30)24-12-9-8-10-13-24)29-20-25-26(39-23-16-18-41(7)19-17-23)14-11-15-28(25)42(29)22-35(36,37)38/h8-15,20-21,23,39H,16-19,22H2,1-7H3
• InChIKey: SVHBMLMIOOGNEZ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 93.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 157048109) is tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN1CCC(Nc2cccc3c2cc(-c2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c4ccccc4)n2)n3CC(F)(F)F)CC1.

What is the InChIKey of tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is SVHBMLMIOOGNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6O4/c1-33(2,3)47-31(45)43(32(46)48-34(4,5)6)30-21-27(40-44(30)24-12-9-8-10-13-24)29-20-25-26(39-23-16-18-41(7)19-17-23)14-11-15-28(25)42(29)22-35(36,37)38/h8-15,20-21,23,39H,16-19,22H2,1-7H3.

What are the key properties of tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 668.76 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 157048109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).