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

C31H30FN3O2 — CID 23112034

IUPACethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C31H30FN3O2/c1-2-37-31(36)26-5-3-22(4-6-26)13-18-35-19-14-23(15-20-35)28-21-34-30(25-7-9-27(32)10-8-25)29(28)24-11-16-33-17-12-24/h3-12,14,16-17,21,34H,2,13,15,18-20H2,1H3
InChIKeyPVTNWKJRCWTXDB-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.39
Rot. Bonds8

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

ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate (PubChem CID 23112034) has the molecular formula C31H30FN3O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate
PubChem CID23112034
Molecular FormulaC31H30FN3O2
Molecular Weight495.60 g/mol
Exact Mass495.23
IUPAC Nameethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C31H30FN3O2/c1-2-37-31(36)26-5-3-22(4-6-26)13-18-35-19-14-23(15-20-35)28-21-34-30(25-7-9-27(32)10-8-25)29(28)24-11-16-33-17-12-24/h3-12,14,16-17,21,34H,2,13,15,18-20H2,1H3
InChIKeyPVTNWKJRCWTXDB-UHFFFAOYSA-N
XLogP6.39
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23112061
4-[2-(4-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride
CID 23112066
ethyl 4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrole-2-carboxylate
CID 59988458
ethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988452
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
4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide
CID 174509412
ethyl 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carboxylate
CID 66863463
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
(8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine
CID 139935933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate?
The IUPAC name of 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) is ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate is CCOC(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate?
The InChIKey is PVTNWKJRCWTXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O2/c1-2-37-31(36)26-5-3-22(4-6-26)13-18-35-19-14-23(15-20-35)28-21-34-30(25-7-9-27(32)10-8-25)29(28)24-11-16-33-17-12-24/h3-12,14,16-17,21,34H,2,13,15,18-20H2,1H3.
What are the key properties of ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate?
ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate has a molecular weight of 495.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoate is sourced from PubChem (CID 23112034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).