1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H29FN4O4S — CID 77193872

IUPAC1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(N3CCOCC3)nc2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4S/c28-23-7-9-24(10-8-23)37(34,35)32-12-2-5-25(32)27(33)30-18-20-3-1-4-21(17-20)22-6-11-26(29-19-22)31-13-15-36-16-14-31/h1,3-4,6-11,17,19,25H,2,5,12-16,18H2,(H,30,33)
InChIKeyOCMRKBCGBAJIBN-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.19
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 77193872) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID77193872
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(N3CCOCC3)nc2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4S/c28-23-7-9-24(10-8-23)37(34,35)32-12-2-5-25(32)27(33)30-18-20-3-1-4-21(17-20)22-6-11-26(29-19-22)31-13-15-36-16-14-31/h1,3-4,6-11,17,19,25H,2,5,12-16,18H2,(H,30,33)
InChIKeyOCMRKBCGBAJIBN-UHFFFAOYSA-N
XLogP3.19
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 75298525
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
1-(4-chlorophenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 133190487
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147343515
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826755
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 43058785
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
CID 49399124
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 38529319

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 77193872) is 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2ccc(N3CCOCC3)nc2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OCMRKBCGBAJIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c28-23-7-9-24(10-8-23)37(34,35)32-12-2-5-25(32)27(33)30-18-20-3-1-4-21(17-20)22-6-11-26(29-19-22)31-13-15-36-16-14-31/h1,3-4,6-11,17,19,25H,2,5,12-16,18H2,(H,30,33).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77193872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).