tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

C32H40ClF2N5O5S — CID 135175337

About tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (PubChem CID 135175337) has the molecular formula C32H40ClF2N5O5S and a molecular weight of 680.22 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
• PubChem CID: 135175337
• Molecular Formula: C32H40ClF2N5O5S
• Molecular Weight: 680.22 g/mol
• Exact Mass: 679.24
• IUPAC Name: tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C32H40ClF2N5O5S/c1-31(2,3)45-30(42)37-25-14-16-39(17-15-25)29(41)28(32(34,35)23-8-10-24(33)11-9-23)38-46(43,44)26-12-13-27-22(18-26)19-36-40(27)20-21-6-4-5-7-21/h8-13,18-19,21,25,28,38H,4-7,14-17,20H2,1-3H3,(H,37,42)
• InChIKey: MDXYCIWUGQHTLE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.22
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (CID 135175337) is tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(Cl)cc2)CC1.

What is the InChIKey of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

The InChIKey is MDXYCIWUGQHTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClF2N5O5S/c1-31(2,3)45-30(42)37-25-14-16-39(17-15-25)29(41)28(32(34,35)23-8-10-24(33)11-9-23)38-46(43,44)26-12-13-27-22(18-26)19-36-40(27)20-21-6-4-5-7-21/h8-13,18-19,21,25,28,38H,4-7,14-17,20H2,1-3H3,(H,37,42).

What are the key properties of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate has a molecular weight of 680.22 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 135175337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).