ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

C25H21FN4O3S — CID 1005329

IUPACethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)[C@@H]1c1ccccc1F
InChIInChI=1S/C25H21FN4O3S/c1-2-32-25(31)22-20(13-34-24-15(11-27)10-14-6-5-9-19(14)30-24)33-23(29)17(12-28)21(22)16-7-3-4-8-18(16)26/h3-4,7-8,10,21H,2,5-6,9,13,29H2,1H3/t21-/m0/s1
InChIKeyWHKDFRGGPMEDSQ-NRFANRHFSA-N
MW476.53 g/mol
LogP4.00
Rot. Bonds6

About ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate (PubChem CID 1005329) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
PubChem CID1005329
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Nameethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)[C@@H]1c1ccccc1F
InChIInChI=1S/C25H21FN4O3S/c1-2-32-25(31)22-20(13-34-24-15(11-27)10-14-6-5-9-19(14)30-24)33-23(29)17(12-28)21(22)16-7-3-4-8-18(16)26/h3-4,7-8,10,21H,2,5-6,9,13,29H2,1H3/t21-/m0/s1
InChIKeyWHKDFRGGPMEDSQ-NRFANRHFSA-N
XLogP4.00
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 5121150
propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate
CID 3401772
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 20787446
ethyl (4R)-6-amino-4-(2-chlorophenyl)-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 1243848
ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 42444267
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
ethyl 6-amino-2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 6615819
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl (4R)-6-amino-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 1238355
ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate
CID 722296

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate (CID 1005329) is ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)[C@@H]1c1ccccc1F.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
The InChIKey is WHKDFRGGPMEDSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-2-32-25(31)22-20(13-34-24-15(11-27)10-14-6-5-9-19(14)30-24)33-23(29)17(12-28)21(22)16-7-3-4-8-18(16)26/h3-4,7-8,10,21H,2,5-6,9,13,29H2,1H3/t21-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 1005329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).