tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C35H31ClF9N7O7S — CID 166173278

About tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 166173278) has the molecular formula C35H31ClF9N7O7S and a molecular weight of 900.18 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 166173278
• Molecular Formula: C35H31ClF9N7O7S
• Molecular Weight: 900.18 g/mol
• Exact Mass: 899.16
• IUPAC Name: tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: CC(=O)N(c1nn(C)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)OC(C)(C)C)nc4nc(OCC(F)(F)C(F)(F)C(F)(F)F)ccc4c3=O)ccc(Cl)c12)S(C)(=O)=O
• InChI: InChI=1S/C35H31ClF9N7O7S/c1-16(53)52(60(6,56)57)29-25-21(36)8-9-23(26(25)50(5)49-29)51-28(22(46-31(55)59-32(2,3)4)13-17-11-18(37)14-19(38)12-17)48-27-20(30(51)54)7-10-24(47-27)58-15-33(39,40)34(41,42)35(43,44)45/h7-12,14,22H,13,15H2,1-6H3,(H,46,55)/t22-/m0/s1
• InChIKey: RQKVULLAOJTDEG-QFIPXVFZSA-N
• XLogP: 6.93
• TPSA: 167.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.18
LogP ≤ 5	6.93
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 tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 166173278) is tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

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

What is the InChIKey of tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is RQKVULLAOJTDEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H31ClF9N7O7S/c1-16(53)52(60(6,56)57)29-25-21(36)8-9-23(26(25)50(5)49-29)51-28(22(46-31(55)59-32(2,3)4)13-17-11-18(37)14-19(38)12-17)48-27-20(30(51)54)7-10-24(47-27)58-15-33(39,40)34(41,42)35(43,44)45/h7-12,14,22H,13,15H2,1-6H3,(H,46,55)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 900.18 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 166173278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).