4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane

C26H33FN6OS — CID 177323533

IUPAC4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane
SMILESCC.[H]/N=C1C(=C(/C)N)/CN(Sc2cc(C(=O)NCc3cccc4ncccc34)n(C)c2C)CC/1F
InChIInChI=1S/C24H27FN6OS.C2H6/c1-14(26)18-12-31(13-19(25)23(18)27)33-22-10-21(30(3)15(22)2)24(32)29-11-16-6-4-8-20-17(16)7-5-9-28-20;1-2/h4-10,19,27H,11-13,26H2,1-3H3,(H,29,32);1-2H3/b18-14-,27-23-;
InChIKeyPEAOGRFRSCJIHH-QKQWRQCESA-N
MW496.66 g/mol
LogP4.75
Rot. Bonds5

About 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane

4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane (PubChem CID 177323533) has the molecular formula C26H33FN6OS and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane.

Molecular Properties

Compound Name4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane
PubChem CID177323533
Molecular FormulaC26H33FN6OS
Molecular Weight496.66 g/mol
Exact Mass496.24
IUPAC Name4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane
SMILESCC.[H]/N=C1C(=C(/C)N)/CN(Sc2cc(C(=O)NCc3cccc4ncccc34)n(C)c2C)CC/1F
InChIInChI=1S/C24H27FN6OS.C2H6/c1-14(26)18-12-31(13-19(25)23(18)27)33-22-10-21(30(3)15(22)2)24(32)29-11-16-6-4-8-20-17(16)7-5-9-28-20;1-2/h4-10,19,27H,11-13,26H2,1-3H3,(H,29,32);1-2H3/b18-14-,27-23-;
InChIKeyPEAOGRFRSCJIHH-QKQWRQCESA-N
XLogP4.75
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323520
4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323320
1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323281
4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide
CID 177323186
4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323247
1,5-dimethyl-4-[(7-methyl-1H-indazol-5-yl)sulfanyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323145
(3S)-3-amino-N-(quinolin-5-ylmethyl)pyrrolidine-1-carboxamide
CID 154795406
propan-2-yl N-(quinolin-5-ylmethyl)carbamate
CID 135387719
1,5-dimethyl-4-[[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]sulfonyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323568
1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-(1,6-naphthyridin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323262
ethane;N-methyl-1-quinolin-5-ylmethanamine
CID 163296401
N-(4-hydroxypentyl)quinoline-5-carboxamide
CID 107300441

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane?
The IUPAC name of 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane (CID 177323533) is 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane.
What is the SMILES notation for 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane?
The canonical SMILES for 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane is CC.[H]/N=C1C(=C(/C)N)/CN(Sc2cc(C(=O)NCc3cccc4ncccc34)n(C)c2C)CC/1F.
What is the InChIKey of 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane?
The InChIKey is PEAOGRFRSCJIHH-QKQWRQCESA-N. The full InChI is InChI=1S/C24H27FN6OS.C2H6/c1-14(26)18-12-31(13-19(25)23(18)27)33-22-10-21(30(3)15(22)2)24(32)29-11-16-6-4-8-20-17(16)7-5-9-28-20;1-2/h4-10,19,27H,11-13,26H2,1-3H3,(H,29,32);1-2H3/b18-14-,27-23-;.
What are the key properties of 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane?
4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane has a molecular weight of 496.66 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane is sourced from PubChem (CID 177323533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).