2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

C22H20FN5OS — CID 75202835

IUPAC2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccn2ccnc(N3CCC(NC(=O)c4csc(-c5ccc(F)cc5)n4)C3)c12
InChIInChI=1S/C22H20FN5OS/c1-14-6-9-27-11-8-24-20(19(14)27)28-10-7-17(12-28)25-21(29)18-13-30-22(26-18)15-2-4-16(23)5-3-15/h2-6,8-9,11,13,17H,7,10,12H2,1H3,(H,25,29)
InChIKeyZDTHQBQXBIHPMQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.91
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 75202835) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID75202835
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccn2ccnc(N3CCC(NC(=O)c4csc(-c5ccc(F)cc5)n4)C3)c12
InChIInChI=1S/C22H20FN5OS/c1-14-6-9-27-11-8-24-20(19(14)27)28-10-7-17(12-28)25-21(29)18-13-30-22(26-18)15-2-4-16(23)5-3-15/h2-6,8-9,11,13,17H,7,10,12H2,1H3,(H,25,29)
InChIKeyZDTHQBQXBIHPMQ-UHFFFAOYSA-N
XLogP3.91
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 75202835) is 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is Cc1ccn2ccnc(N3CCC(NC(=O)c4csc(-c5ccc(F)cc5)n4)C3)c12.
What is the InChIKey of 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZDTHQBQXBIHPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-14-6-9-27-11-8-24-20(19(14)27)28-10-7-17(12-28)25-21(29)18-13-30-22(26-18)15-2-4-16(23)5-3-15/h2-6,8-9,11,13,17H,7,10,12H2,1H3,(H,25,29).
What are the key properties of 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 75202835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).