N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C38H30ClF10N7O3S — CID 145080503

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 145080503) has the molecular formula C38H30ClF10N7O3S and a molecular weight of 890.20 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• PubChem CID: 145080503
• Molecular Formula: C38H30ClF10N7O3S
• Molecular Weight: 890.20 g/mol
• Exact Mass: 889.17
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• SMILES: Cn1nc(NS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
• InChI: InChI=1S/C38H30ClF10N7O3S/c1-55-31-23(5-6-24(39)27(31)34(53-55)54-60(2)59)22-4-3-21(7-8-35(58)16-36(44,45)17-35)50-29(22)25(13-18-11-19(40)14-20(41)12-18)51-26(57)15-56-32-28(30(52-56)33(42)43)37(46,47)9-10-38(32,48)49/h3-6,11-12,14,25,33,58H,9-10,13,15-17H2,1-2H3,(H,51,57)(H,53,54)/t25-,60?/m0/s1
• InChIKey: LJTAVRPXHASEAP-OIYZBPQWSA-N
• XLogP: 8.00
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.20
LogP ≤ 5	8.00
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-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 145080503) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is Cn1nc(NS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The InChIKey is LJTAVRPXHASEAP-OIYZBPQWSA-N. The full InChI is InChI=1S/C38H30ClF10N7O3S/c1-55-31-23(5-6-24(39)27(31)34(53-55)54-60(2)59)22-4-3-21(7-8-35(58)16-36(44,45)17-35)50-29(22)25(13-18-11-19(40)14-20(41)12-18)51-26(57)15-56-32-28(30(52-56)33(42)43)37(46,47)9-10-38(32,48)49/h3-6,11-12,14,25,33,58H,9-10,13,15-17H2,1-2H3,(H,51,57)(H,53,54)/t25-,60?/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 890.20 g/mol, XLogP of 8.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 145080503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).