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

C28H33F2N9O2 — CID 167088838

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

4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 167088838) has the molecular formula C28H33F2N9O2 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167088838
• Molecular Formula: C28H33F2N9O2
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.27
• IUPAC Name: 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C4CC(F)(F)CN4[C@H]4CCN(C)C4)cccc23)n1
• InChI: InChI=1S/C28H33F2N9O2/c1-16-11-32-27(34-21-14-38(3)36-26(21)41-4)35-23(16)19-12-31-24-18(19)6-5-7-20(24)33-25(40)22-10-28(29,30)15-39(22)17-8-9-37(2)13-17/h5-7,11-12,14,17,22,31H,8-10,13,15H2,1-4H3,(H,33,40)(H,32,34,35)/t17-,22?/m0/s1
• InChIKey: BUIVRRXKLWKTRN-LBOXEOMUSA-N
• XLogP: 3.77
• TPSA: 116.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 167088838) is 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C4CC(F)(F)CN4[C@H]4CCN(C)C4)cccc23)n1.

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

The InChIKey is BUIVRRXKLWKTRN-LBOXEOMUSA-N. The full InChI is InChI=1S/C28H33F2N9O2/c1-16-11-32-27(34-21-14-38(3)36-26(21)41-4)35-23(16)19-12-31-24-18(19)6-5-7-20(24)33-25(40)22-10-28(29,30)15-39(22)17-8-9-37(2)13-17/h5-7,11-12,14,17,22,31H,8-10,13,15H2,1-4H3,(H,33,40)(H,32,34,35)/t17-,22?/m0/s1.

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

4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).