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

C21H26FN5O2 — CID 138544545

IUPAC4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(F)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C21H26FN5O2/c1-13(12-29-2)25-21-24-11-19-17(15-7-8-23-20(22)9-15)10-18(27(19)26-21)14-3-5-16(28)6-4-14/h7-11,13-14,16,28H,3-6,12H2,1-2H3,(H,25,26)/t13-,14?,16?/m0/s1
InChIKeyZPLJLXASPVSANN-HLIUYOAVSA-N
MW399.47 g/mol
LogP3.40
Rot. Bonds6

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

4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 138544545) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID138544545
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(F)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C21H26FN5O2/c1-13(12-29-2)25-21-24-11-19-17(15-7-8-23-20(22)9-15)10-18(27(19)26-21)14-3-5-16(28)6-4-14/h7-11,13-14,16,28H,3-6,12H2,1-2H3,(H,25,26)/t13-,14?,16?/m0/s1
InChIKeyZPLJLXASPVSANN-HLIUYOAVSA-N
XLogP3.40
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 138544545) is 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(F)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is ZPLJLXASPVSANN-HLIUYOAVSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13(12-29-2)25-21-24-11-19-17(15-7-8-23-20(22)9-15)10-18(27(19)26-21)14-3-5-16(28)6-4-14/h7-11,13-14,16,28H,3-6,12H2,1-2H3,(H,25,26)/t13-,14?,16?/m0/s1.
What are the key properties of 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 399.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluoro-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 138544545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).