N-[(1S)-1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide

C24H18Cl2F5N5O3S — CID 90281429

About N-[(1S)-1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 90281429) has the molecular formula C24H18Cl2F5N5O3S and a molecular weight of 622.40 g/mol. Its IUPAC name is N-[(1S)-1-[6-chloro-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-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 90281429
• Molecular Formula: C24H18Cl2F5N5O3S
• Molecular Weight: 622.40 g/mol
• Exact Mass: 621.04
• IUPAC Name: N-[(1S)-1-[6-chloro-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(-c3ccc(Cl)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21
• InChI: InChI=1S/C24H18Cl2F5N5O3S/c1-36-21-15(3-5-16(25)19(21)22(34-36)35-40(2,38)39)14-4-6-18(26)33-20(14)17(32-23(37)24(29,30)31)9-11-7-12(27)10-13(28)8-11/h3-8,10,17H,9H2,1-2H3,(H,32,37)(H,34,35)/t17-/m0/s1
• InChIKey: LDKQZNIPIIXCBM-KRWDZBQOSA-N
• XLogP: 5.55
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-chloro-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-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (CID 90281429) is N-[(1S)-1-[6-chloro-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-[6-chloro-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-[6-chloro-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(-c3ccc(Cl)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21.

What is the InChIKey of N-[(1S)-1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is LDKQZNIPIIXCBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18Cl2F5N5O3S/c1-36-21-15(3-5-16(25)19(21)22(34-36)35-40(2,38)39)14-4-6-18(26)33-20(14)17(32-23(37)24(29,30)31)9-11-7-12(27)10-13(28)8-11/h3-8,10,17H,9H2,1-2H3,(H,32,37)(H,34,35)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?

N-[(1S)-1-[6-chloro-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 622.40 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-chloro-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 90281429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).