1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone

C32H42ClFN2O2 — CID 123239544

IUPAC1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone
SMILESCCc1cc(Cl)cnc1C1CCCCC(C2CC2CCOc2ccc(CC(=O)N3CCC3)c(F)c2)CCC1
InChIInChI=1S/C32H42ClFN2O2/c1-2-22-17-27(33)21-35-32(22)24-8-4-3-7-23(9-5-10-24)29-18-25(29)13-16-38-28-12-11-26(30(34)20-28)19-31(37)36-14-6-15-36/h11-12,17,20-21,23-25,29H,2-10,13-16,18-19H2,1H3
InChIKeyWHPKSSWCUYUHIA-UHFFFAOYSA-N
MW541.15 g/mol
LogP7.76
Rot. Bonds9

About 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone

1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone (PubChem CID 123239544) has the molecular formula C32H42ClFN2O2 and a molecular weight of 541.15 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone
PubChem CID123239544
Molecular FormulaC32H42ClFN2O2
Molecular Weight541.15 g/mol
Exact Mass540.29
IUPAC Name1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone
SMILESCCc1cc(Cl)cnc1C1CCCCC(C2CC2CCOc2ccc(CC(=O)N3CCC3)c(F)c2)CCC1
InChIInChI=1S/C32H42ClFN2O2/c1-2-22-17-27(33)21-35-32(22)24-8-4-3-7-23(9-5-10-24)29-18-25(29)13-16-38-28-12-11-26(30(34)20-28)19-31(37)36-14-6-15-36/h11-12,17,20-21,23-25,29H,2-10,13-16,18-19H2,1H3
InChIKeyWHPKSSWCUYUHIA-UHFFFAOYSA-N
XLogP7.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.15
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-1-[4-[2-[2-[5-[3-ethyl-5-(methoxymethyl)-2-pyridinyl]cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]butan-2-one
CID 123312258
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 78117122
2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 71572694
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 78116992
5-chloro-3-ethyl-2-[1-[4-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]cycloheptyl]ethyl]pyridine
CID 123327051
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)ethanone
CID 123704141
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-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone
CID 123743203
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 123187025
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-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone
CID 123916995
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethanone
CID 123922513

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone (CID 123239544) is 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone is CCc1cc(Cl)cnc1C1CCCCC(C2CC2CCOc2ccc(CC(=O)N3CCC3)c(F)c2)CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone?
The InChIKey is WHPKSSWCUYUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClFN2O2/c1-2-22-17-27(33)21-35-32(22)24-8-4-3-7-23(9-5-10-24)29-18-25(29)13-16-38-28-12-11-26(30(34)20-28)19-31(37)36-14-6-15-36/h11-12,17,20-21,23-25,29H,2-10,13-16,18-19H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone?
1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone has a molecular weight of 541.15 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone is sourced from PubChem (CID 123239544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).