ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C22H23FN4O2S — CID 135159661

IUPACethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](C#N)CN2C(c2nccs2)=N[C@H]1C1=C(C)C(C)C(F)C=C1
InChIInChI=1S/C22H23FN4O2S/c1-4-29-22(28)18-17-9-14(10-24)11-27(17)20(21-25-7-8-30-21)26-19(18)15-5-6-16(23)13(3)12(15)2/h5-8,13-14,16,19H,4,9,11H2,1-3H3/t13?,14-,16?,19+/m1/s1
InChIKeyAITDHFUHICJBJP-YZDDWBCUSA-N
MW426.52 g/mol
LogP3.80
Rot. Bonds4

About ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159661) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159661
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Nameethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](C#N)CN2C(c2nccs2)=N[C@H]1C1=C(C)C(C)C(F)C=C1
InChIInChI=1S/C22H23FN4O2S/c1-4-29-22(28)18-17-9-14(10-24)11-27(17)20(21-25-7-8-30-21)26-19(18)15-5-6-16(23)13(3)12(15)2/h5-8,13-14,16,19H,4,9,11H2,1-3H3/t13?,14-,16?,19+/m1/s1
InChIKeyAITDHFUHICJBJP-YZDDWBCUSA-N
XLogP3.80
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159661) is ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](C#N)CN2C(c2nccs2)=N[C@H]1C1=C(C)C(C)C(F)C=C1.
What is the InChIKey of ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is AITDHFUHICJBJP-YZDDWBCUSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-4-29-22(28)18-17-9-14(10-24)11-27(17)20(21-25-7-8-30-21)26-19(18)15-5-6-16(23)13(3)12(15)2/h5-8,13-14,16,19H,4,9,11H2,1-3H3/t13?,14-,16?,19+/m1/s1.
What are the key properties of ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6S)-6-cyano-3-(4-fluoro-2,3-dimethylcyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).