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

C22H30F2N6O3 — CID 155178847

IUPAC4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1
InChIInChI=1S/C22H30F2N6O3/c1-14(13-33-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-32-2)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1
InChIKeyQCEKBYFICDLCLX-UQPPLGOBSA-N
MW464.52 g/mol
LogP3.30
Rot. Bonds10

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

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178847) has the molecular formula C22H30F2N6O3 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178847
Molecular FormulaC22H30F2N6O3
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1
InChIInChI=1S/C22H30F2N6O3/c1-14(13-33-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-32-2)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1
InChIKeyQCEKBYFICDLCLX-UQPPLGOBSA-N
XLogP3.30
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178847) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[1-(2-methoxyethyl)pyrazol-4-yl]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1.
What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is QCEKBYFICDLCLX-UQPPLGOBSA-N. The full InChI is InChI=1S/C22H30F2N6O3/c1-14(13-33-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-32-2)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 464.52 g/mol, XLogP of 3.30, 10 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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).