1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C25H27FN4O2 — CID 124992756

IUPAC1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCO[C@H](c2cccc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C25H27FN4O2/c26-18-6-3-5-17(15-18)20-9-4-10-23(27-20)24-16-30(13-14-32-24)25(31)12-11-22-19-7-1-2-8-21(19)28-29-22/h3-6,9-10,15,24H,1-2,7-8,11-14,16H2,(H,28,29)/t24-/m0/s1
InChIKeyPSYDWNZMZGSLSJ-DEOSSOPVSA-N
MW434.52 g/mol
LogP4.02
Rot. Bonds5

About 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 124992756) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID124992756
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCO[C@H](c2cccc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C25H27FN4O2/c26-18-6-3-5-17(15-18)20-9-4-10-23(27-20)24-16-30(13-14-32-24)25(31)12-11-22-19-7-1-2-8-21(19)28-29-22/h3-6,9-10,15,24H,1-2,7-8,11-14,16H2,(H,28,29)/t24-/m0/s1
InChIKeyPSYDWNZMZGSLSJ-DEOSSOPVSA-N
XLogP4.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 124992756) is 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is O=C(CCc1n[nH]c2c1CCCC2)N1CCO[C@H](c2cccc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is PSYDWNZMZGSLSJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-18-6-3-5-17(15-18)20-9-4-10-23(27-20)24-16-30(13-14-32-24)25(31)12-11-22-19-7-1-2-8-21(19)28-29-22/h3-6,9-10,15,24H,1-2,7-8,11-14,16H2,(H,28,29)/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 434.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 124992756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).