N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C39H40ClF2N7O5S — CID 90385612

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 90385612) has the molecular formula C39H40ClF2N7O5S and a molecular weight of 792.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 90385612
• Molecular Formula: C39H40ClF2N7O5S
• Molecular Weight: 792.31 g/mol
• Exact Mass: 791.25
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C4(O)CC4)c4c3CCCC4)c21
• InChI: InChI=1S/C39H40ClF2N7O5S/c1-38(2,51)14-13-25-9-10-26(27-11-12-29(40)33-35(27)48(3)46-37(33)47-55(4,53)54)34(43-25)30(19-22-17-23(41)20-24(42)18-22)44-32(50)21-49-31-8-6-5-7-28(31)36(45-49)39(52)15-16-39/h9-12,17-18,20,30,51-52H,5-8,15-16,19,21H2,1-4H3,(H,44,50)(H,46,47)/t30-/m0/s1
• InChIKey: VPOBDPRZRXGUKN-PMERELPUSA-N
• XLogP: 5.22
• TPSA: 164.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.31
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 90385612) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C4(O)CC4)c4c3CCCC4)c21.

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

The InChIKey is VPOBDPRZRXGUKN-PMERELPUSA-N. The full InChI is InChI=1S/C39H40ClF2N7O5S/c1-38(2,51)14-13-25-9-10-26(27-11-12-29(40)33-35(27)48(3)46-37(33)47-55(4,53)54)34(43-25)30(19-22-17-23(41)20-24(42)18-22)44-32(50)21-49-31-8-6-5-7-28(31)36(45-49)39(52)15-16-39/h9-12,17-18,20,30,51-52H,5-8,15-16,19,21H2,1-4H3,(H,44,50)(H,46,47)/t30-/m0/s1.

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

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 792.31 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 90385612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).