1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone

C23H29N7O2 — CID 58277599

About 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone

1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 58277599) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone
• PubChem CID: 58277599
• Molecular Formula: C23H29N7O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.24
• IUPAC Name: 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone
• SMILES: O=C(CC1CCOCC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/C23H29N7O2/c31-20(13-15-7-11-32-12-8-15)18-3-1-9-29(18)23-25-22(19-4-2-10-30(19)28-23)24-21-14-17(26-27-21)16-5-6-16/h2,4,10,14-16,18H,1,3,5-9,11-13H2,(H2,24,25,26,27,28)/t18-/m0/s1
• InChIKey: HMAJQDHWTANEFW-SFHVURJKSA-N
• XLogP: 3.43
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone?

The IUPAC name of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone (CID 58277599) is 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone.

What is the SMILES notation for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone?

The canonical SMILES for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.

What is the InChIKey of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone?

The InChIKey is HMAJQDHWTANEFW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N7O2/c31-20(13-15-7-11-32-12-8-15)18-3-1-9-29(18)23-25-22(19-4-2-10-30(19)28-23)24-21-14-17(26-27-21)16-5-6-16/h2,4,10,14-16,18H,1,3,5-9,11-13H2,(H2,24,25,26,27,28)/t18-/m0/s1.

What are the key properties of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone?

1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 435.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 58277599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).