tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C34H32ClF6N7O7S — CID 166525596

About tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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 166525596) has the molecular formula C34H32ClF6N7O7S and a molecular weight of 832.18 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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: tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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: 166525596
• Molecular Formula: C34H32ClF6N7O7S
• Molecular Weight: 832.18 g/mol
• Exact Mass: 831.17
• IUPAC Name: tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: Cn1nc(NC(=O)CS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)OC(C)(C)C)nc4nc(OCC(F)(F)C(F)F)ccc4c3=O)c21
• InChI: InChI=1S/C34H32ClF6N7O7S/c1-33(2,3)55-32(51)42-21(12-16-10-17(36)13-18(37)11-16)29-45-27-19(6-9-24(44-27)54-15-34(40,41)31(38)39)30(50)48(29)22-8-7-20(35)25-26(22)47(4)46-28(25)43-23(49)14-56(5,52)53/h6-11,13,21,31H,12,14-15H2,1-5H3,(H,42,51)(H,43,46,49)/t21-/m0/s1
• InChIKey: VXFYQAUVMGUAFB-NRFANRHFSA-N
• XLogP: 5.67
• TPSA: 176.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.18
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
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 tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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 tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 166525596) is tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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 tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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 tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is Cn1nc(NC(=O)CS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)OC(C)(C)C)nc4nc(OCC(F)(F)C(F)F)ccc4c3=O)c21.

What is the InChIKey of tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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 VXFYQAUVMGUAFB-NRFANRHFSA-N. The full InChI is InChI=1S/C34H32ClF6N7O7S/c1-33(2,3)55-32(51)42-21(12-16-10-17(36)13-18(37)11-16)29-45-27-19(6-9-24(44-27)54-15-34(40,41)31(38)39)30(50)48(29)22-8-7-20(35)25-26(22)47(4)46-28(25)43-23(49)14-56(5,52)53/h6-11,13,21,31H,12,14-15H2,1-5H3,(H,42,51)(H,43,46,49)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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 832.18 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-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 166525596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).