1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C30H38FN5O2 — CID 166525310

IUPAC1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)c(F)c4)C4(C)CN(C)C4)c3)n[nH]2)CC1
InChIInChI=1S/C30H38FN5O2/c1-19(2)25-7-6-23(13-26(25)31)30(38,29(4)17-35(5)18-29)24-12-22(15-32-16-24)28-14-27(33-34-28)21-8-10-36(11-9-21)20(3)37/h6-7,12-16,19,21,38H,8-11,17-18H2,1-5H3,(H,33,34)/t30-/m0/s1
InChIKeyOYTXYVKFYOSZER-PMERELPUSA-N
MW519.67 g/mol
LogP4.65
Rot. Bonds6

About 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 166525310) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID166525310
Molecular FormulaC30H38FN5O2
Molecular Weight519.67 g/mol
Exact Mass519.30
IUPAC Name1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)c(F)c4)C4(C)CN(C)C4)c3)n[nH]2)CC1
InChIInChI=1S/C30H38FN5O2/c1-19(2)25-7-6-23(13-26(25)31)30(38,29(4)17-35(5)18-29)24-12-22(15-32-16-24)28-14-27(33-34-28)21-8-10-36(11-9-21)20(3)37/h6-7,12-16,19,21,38H,8-11,17-18H2,1-5H3,(H,33,34)/t30-/m0/s1
InChIKeyOYTXYVKFYOSZER-PMERELPUSA-N
XLogP4.65
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 166525310) is 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)c(F)c4)C4(C)CN(C)C4)c3)n[nH]2)CC1.
What is the InChIKey of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is OYTXYVKFYOSZER-PMERELPUSA-N. The full InChI is InChI=1S/C30H38FN5O2/c1-19(2)25-7-6-23(13-26(25)31)30(38,29(4)17-35(5)18-29)24-12-22(15-32-16-24)28-14-27(33-34-28)21-8-10-36(11-9-21)20(3)37/h6-7,12-16,19,21,38H,8-11,17-18H2,1-5H3,(H,33,34)/t30-/m0/s1.
What are the key properties of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 519.67 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-(3-fluoro-4-propan-2-ylphenyl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166525310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).