N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide

C34H28ClF5N8O4S — CID 142466493

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide (PubChem CID 142466493) has the molecular formula C34H28ClF5N8O4S and a molecular weight of 775.16 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
• PubChem CID: 142466493
• Molecular Formula: C34H28ClF5N8O4S
• Molecular Weight: 775.16 g/mol
• Exact Mass: 774.16
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4cccc(C(F)(F)F)c4c3=O)c21
• InChI: InChI=1S/C34H28ClF5N8O4S/c1-46-30-26(9-8-22(35)29(30)31(44-46)45-53(2,51)52)48-32(42-24-5-3-4-21(34(38,39)40)28(24)33(48)50)25(14-17-12-19(36)15-20(37)13-17)41-27(49)16-47-11-10-23(43-47)18-6-7-18/h3-5,8-13,15,18,25H,6-7,14,16H2,1-2H3,(H,41,49)(H,44,45)/t25-/m0/s1
• InChIKey: ICINZIFLTFYFRX-VWLOTQADSA-N
• XLogP: 5.77
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.16
LogP ≤ 5	5.77
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]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide (CID 142466493) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4cccc(C(F)(F)F)c4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

The InChIKey is ICINZIFLTFYFRX-VWLOTQADSA-N. The full InChI is InChI=1S/C34H28ClF5N8O4S/c1-46-30-26(9-8-22(35)29(30)31(44-46)45-53(2,51)52)48-32(42-24-5-3-4-21(34(38,39)40)28(24)33(48)50)25(14-17-12-19(36)15-20(37)13-17)41-27(49)16-47-11-10-23(43-47)18-6-7-18/h3-5,8-13,15,18,25H,6-7,14,16H2,1-2H3,(H,41,49)(H,44,45)/t25-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide has a molecular weight of 775.16 g/mol, XLogP of 5.77, 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]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide is sourced from PubChem (CID 142466493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).