2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine

C25H31FN4O — CID 151241178

IUPAC2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
SMILESCc1cc(-c2[nH]c3cnc(C4CCN(C5COC5)CC4)c(F)c3c2C(C)C)cc(C)n1
InChIInChI=1S/C25H31FN4O/c1-14(2)21-22-20(29-24(21)18-9-15(3)28-16(4)10-18)11-27-25(23(22)26)17-5-7-30(8-6-17)19-12-31-13-19/h9-11,14,17,19,29H,5-8,12-13H2,1-4H3
InChIKeyNQINQUJFTLUOFU-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.08
Rot. Bonds4

About 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine

2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine (PubChem CID 151241178) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
PubChem CID151241178
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
SMILESCc1cc(-c2[nH]c3cnc(C4CCN(C5COC5)CC4)c(F)c3c2C(C)C)cc(C)n1
InChIInChI=1S/C25H31FN4O/c1-14(2)21-22-20(29-24(21)18-9-15(3)28-16(4)10-18)11-27-25(23(22)26)17-5-7-30(8-6-17)19-12-31-13-19/h9-11,14,17,19,29H,5-8,12-13H2,1-4H3
InChIKeyNQINQUJFTLUOFU-UHFFFAOYSA-N
XLogP5.08
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine (CID 151241178) is 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine is Cc1cc(-c2[nH]c3cnc(C4CCN(C5COC5)CC4)c(F)c3c2C(C)C)cc(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is NQINQUJFTLUOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-14(2)21-22-20(29-24(21)18-9-15(3)28-16(4)10-18)11-27-25(23(22)26)17-5-7-30(8-6-17)19-12-31-13-19/h9-11,14,17,19,29H,5-8,12-13H2,1-4H3.
What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine?
2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 422.55 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-pyridinyl)-4-fluoro-5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 151241178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).