(5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one

C27H29FN4O2 — CID 166997647

IUPAC(5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one
SMILESC[C@H](CCCC(=O)c1c[nH]c2ncc(-c3ccnn3C3CCCCO3)cc12)c1cccc(F)c1
InChIInChI=1S/C27H29FN4O2/c1-18(19-7-5-8-21(28)14-19)6-4-9-25(33)23-17-30-27-22(23)15-20(16-29-27)24-11-12-31-32(24)26-10-2-3-13-34-26/h5,7-8,11-12,14-18,26H,2-4,6,9-10,13H2,1H3,(H,29,30)/t18-,26?/m1/s1
InChIKeyCSQGEKKTAFTNMC-QOBPCVTDSA-N
MW460.55 g/mol
LogP6.42
Rot. Bonds8

About (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one

(5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one (PubChem CID 166997647) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one.

Molecular Properties

Compound Name(5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one
PubChem CID166997647
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name(5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one
SMILESC[C@H](CCCC(=O)c1c[nH]c2ncc(-c3ccnn3C3CCCCO3)cc12)c1cccc(F)c1
InChIInChI=1S/C27H29FN4O2/c1-18(19-7-5-8-21(28)14-19)6-4-9-25(33)23-17-30-27-22(23)15-20(16-29-27)24-11-12-31-32(24)26-10-2-3-13-34-26/h5,7-8,11-12,14-18,26H,2-4,6,9-10,13H2,1H3,(H,29,30)/t18-,26?/m1/s1
InChIKeyCSQGEKKTAFTNMC-QOBPCVTDSA-N
XLogP6.42
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?
The IUPAC name of (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one (CID 166997647) is (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one.
What is the SMILES notation for (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?
The canonical SMILES for (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one is C[C@H](CCCC(=O)c1c[nH]c2ncc(-c3ccnn3C3CCCCO3)cc12)c1cccc(F)c1.
What is the InChIKey of (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?
The InChIKey is CSQGEKKTAFTNMC-QOBPCVTDSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-18(19-7-5-8-21(28)14-19)6-4-9-25(33)23-17-30-27-22(23)15-20(16-29-27)24-11-12-31-32(24)26-10-2-3-13-34-26/h5,7-8,11-12,14-18,26H,2-4,6,9-10,13H2,1H3,(H,29,30)/t18-,26?/m1/s1.
What are the key properties of (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?
(5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one has a molecular weight of 460.55 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-fluorophenyl)-1-[5-[2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one is sourced from PubChem (CID 166997647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).