1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide

C16H17FN4O2S — CID 144826659

IUPAC1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccncn1)C1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2S/c17-12-3-5-14(6-4-12)24(23)21-9-1-2-15(21)16(22)19-10-13-7-8-18-11-20-13/h3-8,11,15H,1-2,9-10H2,(H,19,22)
InChIKeyKXGRDIVUGMLSSK-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.42
Rot. Bonds5

About 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 144826659) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID144826659
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccncn1)C1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2S/c17-12-3-5-14(6-4-12)24(23)21-9-1-2-15(21)16(22)19-10-13-7-8-18-11-20-13/h3-8,11,15H,1-2,9-10H2,(H,19,22)
InChIKeyKXGRDIVUGMLSSK-UHFFFAOYSA-N
XLogP1.42
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826654
acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826653
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
CID 144826779
2-amino-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide
CID 114110923
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
CID 49399124
(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
CID 95552488
(3R)-1-cycloheptyl-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
CID 97144634
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
N-(pyrimidin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 45194172
2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide
CID 114110306
(3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 145136580
(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
CID 95559160

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 144826659) is 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1ccncn1)C1CCCN1S(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is KXGRDIVUGMLSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-12-3-5-14(6-4-12)24(23)21-9-1-2-15(21)16(22)19-10-13-7-8-18-11-20-13/h3-8,11,15H,1-2,9-10H2,(H,19,22).
What are the key properties of 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).