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

C28H38F2N6O4 — CID 155178666

IUPAC4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3ccnc(N4CCO[C@@H](C(C)(C)O)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H38F2N6O4/c1-17(16-40-26(29)30)33-27-32-14-23-21(13-22(36(23)34-27)18-4-6-20(37)7-5-18)19-8-9-31-25(12-19)35-10-11-39-24(15-35)28(2,3)38/h8-9,12-14,17-18,20,24,26,37-38H,4-7,10-11,15-16H2,1-3H3,(H,33,34)/t17-,18?,20?,24+/m0/s1
InChIKeyIGAOLPUREWEXHR-IIRNUOMMSA-N
MW560.65 g/mol
LogP3.83
Rot. Bonds9

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)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-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178666) has the molecular formula C28H38F2N6O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178666
Molecular FormulaC28H38F2N6O4
Molecular Weight560.65 g/mol
Exact Mass560.29
IUPAC Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3ccnc(N4CCO[C@@H](C(C)(C)O)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H38F2N6O4/c1-17(16-40-26(29)30)33-27-32-14-23-21(13-22(36(23)34-27)18-4-6-20(37)7-5-18)19-8-9-31-25(12-19)35-10-11-39-24(15-35)28(2,3)38/h8-9,12-14,17-18,20,24,26,37-38H,4-7,10-11,15-16H2,1-3H3,(H,33,34)/t17-,18?,20?,24+/m0/s1
InChIKeyIGAOLPUREWEXHR-IIRNUOMMSA-N
XLogP3.83
TPSA117.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)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-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178666) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)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-[(2R)-2-(2-hydroxypropan-2-yl)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-[(2R)-2-(2-hydroxypropan-2-yl)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(N4CCO[C@@H](C(C)(C)O)C4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is IGAOLPUREWEXHR-IIRNUOMMSA-N. The full InChI is InChI=1S/C28H38F2N6O4/c1-17(16-40-26(29)30)33-27-32-14-23-21(13-22(36(23)34-27)18-4-6-20(37)7-5-18)19-8-9-31-25(12-19)35-10-11-39-24(15-35)28(2,3)38/h8-9,12-14,17-18,20,24,26,37-38H,4-7,10-11,15-16H2,1-3H3,(H,33,34)/t17-,18?,20?,24+/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)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-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 560.65 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).