[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate

C30H24ClF6N7O7S — CID 175388942

About [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate

[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (PubChem CID 175388942) has the molecular formula C30H24ClF6N7O7S and a molecular weight of 776.07 g/mol. Its IUPAC name is [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.

Molecular Properties

• Compound Name: [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
• PubChem CID: 175388942
• Molecular Formula: C30H24ClF6N7O7S
• Molecular Weight: 776.07 g/mol
• Exact Mass: 775.11
• IUPAC Name: [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
• SMILES: CC(=O)N(c1nn(C)c2c(-n3c(C(Cc4cc(F)cc(F)c4)OC(N)=O)nc4nc(OCC(F)(F)C(F)F)ccc4c3=O)ccc(Cl)c12)S(C)(=O)=O
• InChI: InChI=1S/C30H24ClF6N7O7S/c1-13(45)44(52(3,48)49)26-22-18(31)5-6-19(23(22)42(2)41-26)43-25(20(51-29(38)47)10-14-8-15(32)11-16(33)9-14)40-24-17(27(43)46)4-7-21(39-24)50-12-30(36,37)28(34)35/h4-9,11,20,28H,10,12H2,1-3H3,(H2,38,47)
• InChIKey: BQUVUBPASAIAHV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 181.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.07
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The IUPAC name of [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (CID 175388942) is [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.

What is the SMILES notation for [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The canonical SMILES for [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is CC(=O)N(c1nn(C)c2c(-n3c(C(Cc4cc(F)cc(F)c4)OC(N)=O)nc4nc(OCC(F)(F)C(F)F)ccc4c3=O)ccc(Cl)c12)S(C)(=O)=O.

What is the InChIKey of [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The InChIKey is BQUVUBPASAIAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF6N7O7S/c1-13(45)44(52(3,48)49)26-22-18(31)5-6-19(23(22)42(2)41-26)43-25(20(51-29(38)47)10-14-8-15(32)11-16(33)9-14)40-24-17(27(43)46)4-7-21(39-24)50-12-30(36,37)28(34)35/h4-9,11,20,28H,10,12H2,1-3H3,(H2,38,47).

What are the key properties of [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate has a molecular weight of 776.07 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is sourced from PubChem (CID 175388942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).