4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

C27H25ClF2N2O4 — CID 162103583

IUPAC4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3cc[nH]c3c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCF
InChIInChI=1S/C27H25ClF2N2O4/c1-27(34,9-7-21(33)16-4-6-22(36-12-10-29)23(14-16)35-2)24-15-18-8-11-31-25(18)26(32-24)17-3-5-20(30)19(28)13-17/h3-6,8,11,13-15,31,34H,7,9-10,12H2,1-2H3
InChIKeyZFFDDKDQAFDWGD-UHFFFAOYSA-N
MW514.96 g/mol
LogP6.25
Rot. Bonds10

About 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (PubChem CID 162103583) has the molecular formula C27H25ClF2N2O4 and a molecular weight of 514.96 g/mol. Its IUPAC name is 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
PubChem CID162103583
Molecular FormulaC27H25ClF2N2O4
Molecular Weight514.96 g/mol
Exact Mass514.15
IUPAC Name4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3cc[nH]c3c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCF
InChIInChI=1S/C27H25ClF2N2O4/c1-27(34,9-7-21(33)16-4-6-22(36-12-10-29)23(14-16)35-2)24-15-18-8-11-31-25(18)26(32-24)17-3-5-20(30)19(28)13-17/h3-6,8,11,13-15,31,34H,7,9-10,12H2,1-2H3
InChIKeyZFFDDKDQAFDWGD-UHFFFAOYSA-N
XLogP6.25
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.96
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one with MolForge

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Related Compounds

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 161296748
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
1-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol;4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;bis(2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide)
CID 161280168
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one
CID 158379962
1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one
CID 158874415
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 159834871
4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one
CID 159189248
4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158246504
4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 158735622

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (CID 162103583) is 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The canonical SMILES for 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc3cc[nH]c3c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCF.
What is the InChIKey of 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The InChIKey is ZFFDDKDQAFDWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O4/c1-27(34,9-7-21(33)16-4-6-22(36-12-10-29)23(14-16)35-2)24-15-18-8-11-31-25(18)26(32-24)17-3-5-20(30)19(28)13-17/h3-6,8,11,13-15,31,34H,7,9-10,12H2,1-2H3.
What are the key properties of 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one has a molecular weight of 514.96 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 162103583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).