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

C37H29ClF7N9O3S — CID 135267373

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

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 135267373) has the molecular formula C37H29ClF7N9O3S and a molecular weight of 848.20 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 135267373
• Molecular Formula: C37H29ClF7N9O3S
• Molecular Weight: 848.20 g/mol
• Exact Mass: 847.17
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ncccn4)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/C37H29ClF7N9O3S/c1-53-31-21(5-8-24(38)29(31)35(51-53)52-58(2,56)57)20-6-9-25(34-46-10-3-11-47-34)49-30(20)26(14-17-12-18(39)15-19(40)13-17)48-27(55)16-54-33-28(32(50-54)37(43,44)45)22-4-7-23(22)36(33,41)42/h3,5-6,8-13,15,22-23,26H,4,7,14,16H2,1-2H3,(H,48,55)(H,51,52)/t22-,23+,26-/m0/s1
• InChIKey: SAIQNPLNIIKLSX-ZEVJAHDQSA-N
• XLogP: 7.31
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.20
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 135267373) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ncccn4)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-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The InChIKey is SAIQNPLNIIKLSX-ZEVJAHDQSA-N. The full InChI is InChI=1S/C37H29ClF7N9O3S/c1-53-31-21(5-8-24(38)29(31)35(51-53)52-58(2,56)57)20-6-9-25(34-46-10-3-11-47-34)49-30(20)26(14-17-12-18(39)15-19(40)13-17)48-27(55)16-54-33-28(32(50-54)37(43,44)45)22-4-7-23(22)36(33,41)42/h3,5-6,8-13,15,22-23,26H,4,7,14,16H2,1-2H3,(H,48,55)(H,51,52)/t22-,23+,26-/m0/s1.

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

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 848.20 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 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-pyrimidin-2-yl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 135267373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).