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

C31H31FN4O4S — CID 23112020

IUPACmethyl 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
SMILESCOC(=O)CNS(=O)(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C31H31FN4O4S/c1-40-29(37)21-35-41(38,39)27-8-2-22(3-9-27)12-17-36-18-13-23(14-19-36)28-20-34-31(25-4-6-26(32)7-5-25)30(28)24-10-15-33-16-11-24/h2-11,13,15-16,20,34-35H,12,14,17-19,21H2,1H3
InChIKeyMYULNLQPHFJTIJ-UHFFFAOYSA-N
MW574.68 g/mol
LogP4.67
Rot. Bonds10

About 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

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 (PubChem CID 23112020) has the molecular formula C31H31FN4O4S and a molecular weight of 574.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID23112020
Molecular FormulaC31H31FN4O4S
Molecular Weight574.68 g/mol
Exact Mass574.21
IUPAC Namemethyl 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
SMILESCOC(=O)CNS(=O)(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C31H31FN4O4S/c1-40-29(37)21-35-41(38,39)27-8-2-22(3-9-27)12-17-36-18-13-23(14-19-36)28-20-34-31(25-4-6-26(32)7-5-25)30(28)24-10-15-33-16-11-24/h2-11,13,15-16,20,34-35H,12,14,17-19,21H2,1H3
InChIKeyMYULNLQPHFJTIJ-UHFFFAOYSA-N
XLogP4.67
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-fluorophenyl)-4-[1-[2-(4-methylsulfonylphenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrol-3-yl]pyridine;hydrochloride
CID 23112066
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
N-cyclopropyl-4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]benzenesulfonamide
CID 174494952
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
CID 71130531
2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid
CID 175245671
2-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 112993738
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid
CID 11220282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CNS(=O)(=O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is MYULNLQPHFJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4S/c1-40-29(37)21-35-41(38,39)27-8-2-22(3-9-27)12-17-36-18-13-23(14-19-36)28-20-34-31(25-4-6-26(32)7-5-25)30(28)24-10-15-33-16-11-24/h2-11,13,15-16,20,34-35H,12,14,17-19,21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 574.68 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23112020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).