3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one

C38H54FNO3 — CID 123312258

IUPAC3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one
SMILESCCc1cc(COC)cnc1C1CCCCC(C2CC2CCOc2ccc(CC(=O)C(C)C3CCCC3)c(F)c2)CCC1
InChIInChI=1S/C38H54FNO3/c1-4-28-20-27(25-42-3)24-40-38(28)31-13-8-7-12-30(14-9-15-31)35-21-32(35)18-19-43-34-17-16-33(36(39)23-34)22-37(41)26(2)29-10-5-6-11-29/h16-17,20,23-24,26,29-32,35H,4-15,18-19,21-22,25H2,1-3H3
InChIKeyGJIQWDSUIMKVKU-UHFFFAOYSA-N
MW591.85 g/mol
LogP9.42
Rot. Bonds13

About 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one

3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one (PubChem CID 123312258) has the molecular formula C38H54FNO3 and a molecular weight of 591.85 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one
PubChem CID123312258
Molecular FormulaC38H54FNO3
Molecular Weight591.85 g/mol
Exact Mass591.41
IUPAC Name3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one
SMILESCCc1cc(COC)cnc1C1CCCCC(C2CC2CCOc2ccc(CC(=O)C(C)C3CCCC3)c(F)c2)CCC1
InChIInChI=1S/C38H54FNO3/c1-4-28-20-27(25-42-3)24-40-38(28)31-13-8-7-12-30(14-9-15-31)35-21-32(35)18-19-43-34-17-16-33(36(39)23-34)22-37(41)26(2)29-10-5-6-11-29/h16-17,20,23-24,26,29-32,35H,4-15,18-19,21-22,25H2,1-3H3
InChIKeyGJIQWDSUIMKVKU-UHFFFAOYSA-N
XLogP9.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.85
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone
CID 123239544
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 78116890
2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 123599436
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165024454
5-(3-diazenyl-5-iminopentan-2-yl)-N-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethyl]pyrimidin-2-amine
CID 123283434
5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine
CID 123327051
1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 123401204
2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
CID 70819139
tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
CID 165048098
N-cyclopentyl-2-[2-fluoro-4-[2-[(2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetamide
CID 70856030
1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571816
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
CID 70819496

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one?
The IUPAC name of 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one (CID 123312258) is 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one?
The canonical SMILES for 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one is CCc1cc(COC)cnc1C1CCCCC(C2CC2CCOc2ccc(CC(=O)C(C)C3CCCC3)c(F)c2)CCC1.
What is the InChIKey of 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one?
The InChIKey is GJIQWDSUIMKVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54FNO3/c1-4-28-20-27(25-42-3)24-40-38(28)31-13-8-7-12-30(14-9-15-31)35-21-32(35)18-19-43-34-17-16-33(36(39)23-34)22-37(41)26(2)29-10-5-6-11-29/h16-17,20,23-24,26,29-32,35H,4-15,18-19,21-22,25H2,1-3H3.
What are the key properties of 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one?
3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one has a molecular weight of 591.85 g/mol, XLogP of 9.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one is sourced from PubChem (CID 123312258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).