1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone

C23H20ClFN2O4 — CID 160769548

IUPAC1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)c1cc(C(=O)c2c(Cl)ccc(OC3CCOCC3)c2F)c[nH]1
InChIInChI=1S/C23H20ClFN2O4/c24-17-3-4-20(31-16-5-8-30-9-6-16)22(25)21(17)23(29)15-11-18(27-13-15)19(28)10-14-2-1-7-26-12-14/h1-4,7,11-13,16,27H,5-6,8-10H2
InChIKeyRZDBSXJRUUCKBK-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.42
Rot. Bonds7

About 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone

1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone (PubChem CID 160769548) has the molecular formula C23H20ClFN2O4 and a molecular weight of 442.87 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone
PubChem CID160769548
Molecular FormulaC23H20ClFN2O4
Molecular Weight442.87 g/mol
Exact Mass442.11
IUPAC Name1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)c1cc(C(=O)c2c(Cl)ccc(OC3CCOCC3)c2F)c[nH]1
InChIInChI=1S/C23H20ClFN2O4/c24-17-3-4-20(31-16-5-8-30-9-6-16)22(25)21(17)23(29)15-11-18(27-13-15)19(28)10-14-2-1-7-26-12-14/h1-4,7,11-13,16,27H,5-6,8-10H2
InChIKeyRZDBSXJRUUCKBK-UHFFFAOYSA-N
XLogP4.42
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone
CID 147842717
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
CID 149118894
6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone
CID 161154323
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610326
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(oxetan-3-yloxy)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 118958994
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
1-(4,6-dichloro-1H-indol-2-yl)-2-pyridin-3-ylethanone
CID 53326252
1-(3,4-dichlorophenyl)-3-pyridin-3-ylpropan-2-one
CID 55096177
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 45233393
1-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721
1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 121017510
1-(3,4-difluorophenyl)-2-pyridin-3-ylethanone
CID 62800700

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone (CID 160769548) is 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)c1cc(C(=O)c2c(Cl)ccc(OC3CCOCC3)c2F)c[nH]1.
What is the InChIKey of 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone?
The InChIKey is RZDBSXJRUUCKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O4/c24-17-3-4-20(31-16-5-8-30-9-6-16)22(25)21(17)23(29)15-11-18(27-13-15)19(28)10-14-2-1-7-26-12-14/h1-4,7,11-13,16,27H,5-6,8-10H2.
What are the key properties of 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone?
1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone has a molecular weight of 442.87 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 160769548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).