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

C33H25ClF3N7O7S — CID 175379070

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

[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (PubChem CID 175379070) has the molecular formula C33H25ClF3N7O7S and a molecular weight of 756.12 g/mol. Its IUPAC name is [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[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]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
• PubChem CID: 175379070
• Molecular Formula: C33H25ClF3N7O7S
• Molecular Weight: 756.12 g/mol
• Exact Mass: 755.12
• IUPAC Name: [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[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(Oc5ccccc5F)ccc4c3=O)ccc(Cl)c12)S(C)(=O)=O
• InChI: InChI=1S/C33H25ClF3N7O7S/c1-16(45)44(52(3,48)49)31-27-21(34)9-10-23(28(27)42(2)41-31)43-30(25(51-33(38)47)14-17-12-18(35)15-19(36)13-17)40-29-20(32(43)46)8-11-26(39-29)50-24-7-5-4-6-22(24)37/h4-13,15,25H,14H2,1-3H3,(H2,38,47)
• InChIKey: XQDQVQOTUPBDHH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 181.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[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]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (CID 175379070) is [1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[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]-7-(2-fluorophenoxy)-4-oxopyrido[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]-7-(2-fluorophenoxy)-4-oxopyrido[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(Oc5ccccc5F)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]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The InChIKey is XQDQVQOTUPBDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF3N7O7S/c1-16(45)44(52(3,48)49)31-27-21(34)9-10-23(28(27)42(2)41-31)43-30(25(51-33(38)47)14-17-12-18(35)15-19(36)13-17)40-29-20(32(43)46)8-11-26(39-29)50-24-7-5-4-6-22(24)37/h4-13,15,25H,14H2,1-3H3,(H2,38,47).

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

[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate has a molecular weight of 756.12 g/mol, XLogP of 5.22, 9 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]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is sourced from PubChem (CID 175379070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).