1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone

C30H27ClFN3O — CID 11752380

IUPAC1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)c(Cl)c4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C30H27ClFN3O/c1-20(36)22-4-2-21(3-5-22)10-15-35-16-11-23(12-17-35)26-19-34-30(25-6-7-28(32)27(31)18-25)29(26)24-8-13-33-14-9-24/h2-9,11,13-14,18-19,34H,10,12,15-17H2,1H3
InChIKeyWMHSKFBGRCBXCA-UHFFFAOYSA-N
MW500.02 g/mol
LogP7.07
Rot. Bonds7

About 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone

1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone (PubChem CID 11752380) has the molecular formula C30H27ClFN3O and a molecular weight of 500.02 g/mol. Its IUPAC name is 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone
PubChem CID11752380
Molecular FormulaC30H27ClFN3O
Molecular Weight500.02 g/mol
Exact Mass499.18
IUPAC Name1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)c(Cl)c4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C30H27ClFN3O/c1-20(36)22-4-2-21(3-5-22)10-15-35-16-11-23(12-17-35)26-19-34-30(25-6-7-28(32)27(31)18-25)29(26)24-8-13-33-14-9-24/h2-9,11,13-14,18-19,34H,10,12,15-17H2,1H3
InChIKeyWMHSKFBGRCBXCA-UHFFFAOYSA-N
XLogP7.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone with MolForge

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Related Compounds

ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate
CID 23112034
methyl 2-[[4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]sulfonylamino]acetate
CID 23112020
4-[2-(4-fluorophenyl)-4-[1-[2-[4-(2-methoxyethylsulfonyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine
CID 11410192
N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53026920
4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-N-methylbenzenesulfonamide
CID 174494978
3-[4-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]pyridine
CID 87204618
1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 19612154
1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 10251306
1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,4-dichlorophenyl)propan-2-one;hydrochloride
CID 67770521
3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)propan-1-ol
CID 23362144
1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 14970532
4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
CID 70593621

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone (CID 11752380) is 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone is CC(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)c(Cl)c4)c3-c3ccncc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone?
The InChIKey is WMHSKFBGRCBXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O/c1-20(36)22-4-2-21(3-5-22)10-15-35-16-11-23(12-17-35)26-19-34-30(25-6-7-28(32)27(31)18-25)29(26)24-8-13-33-14-9-24/h2-9,11,13-14,18-19,34H,10,12,15-17H2,1H3.
What are the key properties of 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone?
1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone has a molecular weight of 500.02 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]phenyl]ethanone is sourced from PubChem (CID 11752380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).