(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide

C23H24F2N8O2 — CID 167088819

About (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide

(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide (PubChem CID 167088819) has the molecular formula C23H24F2N8O2 and a molecular weight of 482.50 g/mol. Its IUPAC name is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167088819
• Molecular Formula: C23H24F2N8O2
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.20
• IUPAC Name: (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
• SMILES: COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4)cccc23)n1
• InChI: InChI=1S/C23H24F2N8O2/c1-12-8-27-22(30-17-10-33(2)32-21(17)35-3)31-18(12)14-9-26-19-13(14)5-4-6-15(19)29-20(34)16-7-23(24,25)11-28-16/h4-6,8-10,16,26,28H,7,11H2,1-3H3,(H,29,34)(H,27,30,31)/t16-/m1/s1
• InChIKey: QEISMPLXHLAYKA-MRXNPFEDSA-N
• XLogP: 3.35
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide (CID 167088819) is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4)cccc23)n1.

What is the InChIKey of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

The InChIKey is QEISMPLXHLAYKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24F2N8O2/c1-12-8-27-22(30-17-10-33(2)32-21(17)35-3)31-18(12)14-9-26-19-13(14)5-4-6-15(19)29-20(34)16-7-23(24,25)11-28-16/h4-6,8-10,16,26,28H,7,11H2,1-3H3,(H,29,34)(H,27,30,31)/t16-/m1/s1.

What are the key properties of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).