methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C29H24F3N7O4S2 — CID 162773193

About methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 162773193) has the molecular formula C29H24F3N7O4S2 and a molecular weight of 655.68 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 162773193
• Molecular Formula: C29H24F3N7O4S2
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.13
• IUPAC Name: methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C)CNc1nccc(-c2sc(-c3ccccn3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
• InChI: InChI=1S/C29H24F3N7O4S2/c1-16(36-29(40)43-2)15-35-28-34-14-12-21(37-28)25-24(38-27(44-25)22-10-3-4-13-33-22)17-7-5-11-20(23(17)32)39-45(41,42)26-18(30)8-6-9-19(26)31/h3-14,16,39H,15H2,1-2H3,(H,36,40)(H,34,35,37)/t16-/m1/s1
• InChIKey: QBMLXUVOTTVWEP-MRXNPFEDSA-N
• XLogP: 5.70
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 162773193) is methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@H](C)CNc1nccc(-c2sc(-c3ccccn3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.

What is the InChIKey of methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is QBMLXUVOTTVWEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24F3N7O4S2/c1-16(36-29(40)43-2)15-35-28-34-14-12-21(37-28)25-24(38-27(44-25)22-10-3-4-13-33-22)17-7-5-11-20(23(17)32)39-45(41,42)26-18(30)8-6-9-19(26)31/h3-14,16,39H,15H2,1-2H3,(H,36,40)(H,34,35,37)/t16-/m1/s1.

What are the key properties of methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 655.68 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-pyridin-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 162773193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).