1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide

C27H37N9O2 — CID 76590918

About 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide

1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 76590918) has the molecular formula C27H37N9O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 76590918
• Molecular Formula: C27H37N9O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.31
• IUPAC Name: 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC1CCCN(C2CCOCC2)C1)C1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/C27H37N9O2/c37-26(28-19-4-1-11-34(17-19)20-9-14-38-15-10-20)23-6-2-12-35(23)27-30-25(22-5-3-13-36(22)33-27)29-24-16-21(31-32-24)18-7-8-18/h3,5,13,16,18-20,23H,1-2,4,6-12,14-15,17H2,(H,28,37)(H2,29,30,31,32,33)
• InChIKey: INQBNMHFWSWFQV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 115.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (CID 76590918) is 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is O=C(NC1CCCN(C2CCOCC2)C1)C1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.

What is the InChIKey of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is INQBNMHFWSWFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O2/c37-26(28-19-4-1-11-34(17-19)20-9-14-38-15-10-20)23-6-2-12-35(23)27-30-25(22-5-3-13-36(22)33-27)29-24-16-21(31-32-24)18-7-8-18/h3,5,13,16,18-20,23H,1-2,4,6-12,14-15,17H2,(H,28,37)(H2,29,30,31,32,33).

What are the key properties of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?

1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 76590918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).