tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C32H38F3N7O2 — CID 170047999

About tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 170047999) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
• PubChem CID: 170047999
• Molecular Formula: C32H38F3N7O2
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.30
• IUPAC Name: tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
• SMILES: Cn1cc(C(NCC2CC2)c2cccc(NCc3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)OC(C)(C)C)c3)c2)cn1
• InChI: InChI=1S/C32H38F3N7O2/c1-31(2,3)44-30(43)38-17-22-7-5-10-26(13-22)42-27(15-28(40-42)32(33,34)35)19-36-25-9-6-8-23(14-25)29(37-16-21-11-12-21)24-18-39-41(4)20-24/h5-10,13-15,18,20-21,29,36-37H,11-12,16-17,19H2,1-4H3,(H,38,43)
• InChIKey: HISFZSJXFFASFJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 98.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 170047999) is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is Cn1cc(C(NCC2CC2)c2cccc(NCc3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)OC(C)(C)C)c3)c2)cn1.

What is the InChIKey of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The InChIKey is HISFZSJXFFASFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-31(2,3)44-30(43)38-17-22-7-5-10-26(13-22)42-27(15-28(40-42)32(33,34)35)19-36-25-9-6-8-23(14-25)29(37-16-21-11-12-21)24-18-39-41(4)20-24/h5-10,13-15,18,20-21,29,36-37H,11-12,16-17,19H2,1-4H3,(H,38,43).

What are the key properties of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 609.70 g/mol, XLogP of 6.35, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 170047999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).