tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

C28H27ClF2N6O4S — CID 90385738

About tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90385738) has the molecular formula C28H27ClF2N6O4S and a molecular weight of 617.08 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 90385738
• Molecular Formula: C28H27ClF2N6O4S
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.15
• IUPAC Name: tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(C#N)cnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C28H27ClF2N6O4S/c1-28(2,3)41-27(38)34-22(11-15-8-17(30)12-18(31)9-15)24-20(10-16(13-32)14-33-24)19-6-7-21(29)23-25(19)37(4)35-26(23)36-42(5,39)40/h6-10,12,14,22H,11H2,1-5H3,(H,34,38)(H,35,36)/t22-/m0/s1
• InChIKey: JNADLPDYINBWIK-QFIPXVFZSA-N
• XLogP: 5.62
• TPSA: 139.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 90385738) is tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(C#N)cnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is JNADLPDYINBWIK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27ClF2N6O4S/c1-28(2,3)41-27(38)34-22(11-15-8-17(30)12-18(31)9-15)24-20(10-16(13-32)14-33-24)19-6-7-21(29)23-25(19)37(4)35-26(23)36-42(5,39)40/h6-10,12,14,22H,11H2,1-5H3,(H,34,38)(H,35,36)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 617.08 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90385738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).