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

C28H38N8O — CID 58277670

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

2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone (PubChem CID 58277670) has the molecular formula C28H38N8O and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone
• PubChem CID: 58277670
• Molecular Formula: C28H38N8O
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.32
• IUPAC Name: 2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone
• SMILES: O=C(CC1CCC(NCC2CC2)CC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/C28H38N8O/c37-25(15-18-7-11-21(12-8-18)29-17-19-5-6-19)23-3-1-13-35(23)28-31-27(24-4-2-14-36(24)34-28)30-26-16-22(32-33-26)20-9-10-20/h2,4,14,16,18-21,23,29H,1,3,5-13,15,17H2,(H2,30,31,32,33,34)/t18?,21?,23-/m0/s1
• InChIKey: JYYQCXZILOSKKS-HCPAQRILSA-N
• XLogP: 4.56
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone (CID 58277670) is 2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone.

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

The canonical SMILES for 2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone is O=C(CC1CCC(NCC2CC2)CC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.

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

The InChIKey is JYYQCXZILOSKKS-HCPAQRILSA-N. The full InChI is InChI=1S/C28H38N8O/c37-25(15-18-7-11-21(12-8-18)29-17-19-5-6-19)23-3-1-13-35(23)28-31-27(24-4-2-14-36(24)34-28)30-26-16-22(32-33-26)20-9-10-20/h2,4,14,16,18-21,23,29H,1,3,5-13,15,17H2,(H2,30,31,32,33,34)/t18?,21?,23-/m0/s1.

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

2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone has a molecular weight of 502.67 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).