N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

C27H31N9O3S — CID 57384258

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (PubChem CID 57384258) has the molecular formula C27H31N9O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
• PubChem CID: 57384258
• Molecular Formula: C27H31N9O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
• SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C27H31N9O3S/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)40-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-39-14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
• InChIKey: VAOPKWIEANDPSM-LJQANCHMSA-N
• XLogP: 2.77
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?

The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (CID 57384258) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCOCC5)C4)cc3)nn3cccc23)n[nH]1.

What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?

The InChIKey is VAOPKWIEANDPSM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N9O3S/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)40-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-39-14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1.

What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide has a molecular weight of 561.67 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 57384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).