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

C24H19ClF5N5O3S — CID 90281453

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

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 90281453) has the molecular formula C24H19ClF5N5O3S and a molecular weight of 587.96 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 90281453
• Molecular Formula: C24H19ClF5N5O3S
• Molecular Weight: 587.96 g/mol
• Exact Mass: 587.08
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21
• InChI: InChI=1S/C24H19ClF5N5O3S/c1-35-21-16(5-6-17(25)19(21)22(33-35)34-39(2,37)38)15-4-3-7-31-20(15)18(32-23(36)24(28,29)30)10-12-8-13(26)11-14(27)9-12/h3-9,11,18H,10H2,1-2H3,(H,32,36)(H,33,34)/t18-/m0/s1
• InChIKey: VJEPTXHQAUOQMP-SFHVURJKSA-N
• XLogP: 4.90
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.96
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (CID 90281453) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21.

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

The InChIKey is VJEPTXHQAUOQMP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H19ClF5N5O3S/c1-35-21-16(5-6-17(25)19(21)22(33-35)34-39(2,37)38)15-4-3-7-31-20(15)18(32-23(36)24(28,29)30)10-12-8-13(26)11-14(27)9-12/h3-9,11,18H,10H2,1-2H3,(H,32,36)(H,33,34)/t18-/m0/s1.

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

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 587.96 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90281453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).