N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide

C30H31FN8O2 — CID 170673043

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide (PubChem CID 170673043) has the molecular formula C30H31FN8O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide
• PubChem CID: 170673043
• Molecular Formula: C30H31FN8O2
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.26
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cccc(F)c4)C3)cccc12
• InChI: InChI=1S/C30H31FN8O2/c1-18-14-33-30(35-26-12-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)8-5-9-25(29)34-27(40)17-39-11-10-22(16-39)41-21-7-4-6-20(31)13-21/h4-9,12-15,22,32H,10-11,16-17H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/s1
• InChIKey: BMJKSVWJBSSFRY-QFIPXVFZSA-N
• XLogP: 4.95
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide (CID 170673043) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cccc(F)c4)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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide?

The InChIKey is BMJKSVWJBSSFRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31FN8O2/c1-18-14-33-30(35-26-12-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)8-5-9-25(29)34-27(40)17-39-11-10-22(16-39)41-21-7-4-6-20(31)13-21/h4-9,12-15,22,32H,10-11,16-17H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide?

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide has a molecular weight of 554.63 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).