4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C25H32F2N6O3 — CID 155178362

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178362) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 155178362
• Molecular Formula: C25H32F2N6O3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.25
• IUPAC Name: 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: C[C@@H](COC(F)F)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C25H32F2N6O3/c1-16(15-36-24(26)27)30-25-29-14-22-20(13-21(33(22)31-25)17-2-4-19(34)5-3-17)18-6-7-28-23(12-18)32-8-10-35-11-9-32/h6-7,12-14,16-17,19,24,34H,2-5,8-11,15H2,1H3,(H,30,31)/t16-,17?,19?/m0/s1
• InChIKey: GEYJXCXYRRNAEM-MUYFXNHWSA-N
• XLogP: 3.69
• TPSA: 97.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178362) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](COC(F)F)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is GEYJXCXYRRNAEM-MUYFXNHWSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c1-16(15-36-24(26)27)30-25-29-14-22-20(13-21(33(22)31-25)17-2-4-19(34)5-3-17)18-6-7-28-23(12-18)32-8-10-35-11-9-32/h6-7,12-14,16-17,19,24,34H,2-5,8-11,15H2,1H3,(H,30,31)/t16-,17?,19?/m0/s1.

What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 502.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).