N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide

C29H30FN9O2 — CID 170672859

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide (PubChem CID 170672859) has the molecular formula C29H30FN9O2 and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide
• PubChem CID: 170672859
• Molecular Formula: C29H30FN9O2
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.25
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3C[C@@H](F)[C@H](Oc4ccncc4)C3)cccc12
• InChI: InChI=1S/C29H30FN9O2/c1-17-12-33-29(35-25-11-18(2)38(3)37-25)36-27(17)21-13-32-28-20(21)5-4-6-23(28)34-26(40)16-39-14-22(30)24(15-39)41-19-7-9-31-10-8-19/h4-13,22,24,32H,14-16H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-,24-/m1/s1
• InChIKey: MNTVKGZWJKSSDY-ISKFKSNPSA-N
• XLogP: 4.15
• TPSA: 125.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide?

The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide (CID 170672859) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3C[C@@H](F)[C@H](Oc4ccncc4)C3)cccc12.

What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide?

The InChIKey is MNTVKGZWJKSSDY-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H30FN9O2/c1-17-12-33-29(35-25-11-18(2)38(3)37-25)36-27(17)21-13-32-28-20(21)5-4-6-23(28)34-26(40)16-39-14-22(30)24(15-39)41-19-7-9-31-10-8-19/h4-13,22,24,32H,14-16H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-,24-/m1/s1.

What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide?

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide has a molecular weight of 555.62 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4R)-3-fluoro-4-pyridin-4-yloxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).