N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

C29H23ClF2N6O3S — CID 145080585

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 145080585) has the molecular formula C29H23ClF2N6O3S and a molecular weight of 609.06 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 145080585
• Molecular Formula: C29H23ClF2N6O3S
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.12
• IUPAC Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3c#cc(C#CC4(O)CC(C#N)C4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C29H23ClF2N6O3S/c1-38-27-22(5-6-23(30)25(27)28(36-38)37-42(2,40)41)21-4-3-20(7-8-29(39)13-17(14-29)15-33)35-26(21)24(34)11-16-9-18(31)12-19(32)10-16/h5-6,9-10,12,17,24,39H,11,13-14,34H2,1-2H3,(H,36,37)/t17?,24-,29?/m0/s1
• InChIKey: CLBGDQBFDGPPPA-UZGCURQHSA-N
• XLogP: 3.80
• TPSA: 146.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 145080585) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3c#cc(C#CC4(O)CC(C#N)C4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is CLBGDQBFDGPPPA-UZGCURQHSA-N. The full InChI is InChI=1S/C29H23ClF2N6O3S/c1-38-27-22(5-6-23(30)25(27)28(36-38)37-42(2,40)41)21-4-3-20(7-8-29(39)13-17(14-29)15-33)35-26(21)24(34)11-16-9-18(31)12-19(32)10-16/h5-6,9-10,12,17,24,39H,11,13-14,34H2,1-2H3,(H,36,37)/t17?,24-,29?/m0/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 609.06 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 145080585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).