[1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid

C27H27BrClF2N5O4S — CID 118955195

About [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid

[1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid (PubChem CID 118955195) has the molecular formula C27H27BrClF2N5O4S and a molecular weight of 670.96 g/mol. Its IUPAC name is [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid
• PubChem CID: 118955195
• Molecular Formula: C27H27BrClF2N5O4S
• Molecular Weight: 670.96 g/mol
• Exact Mass: 669.06
• IUPAC Name: [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(Br)cnc3C(Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)c21
• InChI: InChI=1S/C27H27BrClF2N5O4S/c1-27(2,3)36(26(37)38)21(10-14-8-16(30)12-17(31)9-14)23-19(11-15(28)13-32-23)18-6-7-20(29)22-24(18)35(4)33-25(22)34-41(5,39)40/h6-9,11-13,21H,10H2,1-5H3,(H,33,34)(H,37,38)
• InChIKey: UYXNTSALJIMBBY-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.96
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid?

The IUPAC name of [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid (CID 118955195) is [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid.

What is the SMILES notation for [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid?

The canonical SMILES for [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(Br)cnc3C(Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)c21.

What is the InChIKey of [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid?

The InChIKey is UYXNTSALJIMBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClF2N5O4S/c1-27(2,3)36(26(37)38)21(10-14-8-16(30)12-17(31)9-14)23-19(11-15(28)13-32-23)18-6-7-20(29)22-24(18)35(4)33-25(22)34-41(5,39)40/h6-9,11-13,21H,10H2,1-5H3,(H,33,34)(H,37,38).

What are the key properties of [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid?

[1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid has a molecular weight of 670.96 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 118955195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).