N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide

C38H32ClF7N8O3S — CID 135266960

About N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide

N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 135266960) has the molecular formula C38H32ClF7N8O3S and a molecular weight of 849.23 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 135266960
• Molecular Formula: C38H32ClF7N8O3S
• Molecular Weight: 849.23 g/mol
• Exact Mass: 848.19
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ccccn4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21
• InChI: InChI=1S/C38H32ClF7N8O3S/c1-53-33-22(7-10-25(39)31(33)36(51-53)52-58(2,56)57)21-8-11-27(26-5-3-4-12-47-26)49-32(21)28(15-18-13-19(40)16-20(41)14-18)48-29(55)17-54-35-30(34(50-54)38(44,45)46)23-6-9-24(23)37(35,42)43/h3-5,7-8,10-14,16,23-24,28-29,48,55H,6,9,15,17H2,1-2H3,(H,51,52)/t23-,24+,28-,29?/m0/s1
• InChIKey: UDQQGEVSFCFIIB-VWCCGXGHSA-N
• XLogP: 7.71
• TPSA: 139.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.23
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide (CID 135266960) is N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ccccn4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21.

What is the InChIKey of N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is UDQQGEVSFCFIIB-VWCCGXGHSA-N. The full InChI is InChI=1S/C38H32ClF7N8O3S/c1-53-33-22(7-10-25(39)31(33)36(51-53)52-58(2,56)57)21-8-11-27(26-5-3-4-12-47-26)49-32(21)28(15-18-13-19(40)16-20(41)14-18)48-29(55)17-54-35-30(34(50-54)38(44,45)46)23-6-9-24(23)37(35,42)43/h3-5,7-8,10-14,16,23-24,28-29,48,55H,6,9,15,17H2,1-2H3,(H,51,52)/t23-,24+,28-,29?/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 849.23 g/mol, XLogP of 7.71, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135266960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).