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

C44H42F2N10O3S2 — CID 160945687

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

2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine (PubChem CID 160945687) has the molecular formula C44H42F2N10O3S2 and a molecular weight of 861.02 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
• PubChem CID: 160945687
• Molecular Formula: C44H42F2N10O3S2
• Molecular Weight: 861.02 g/mol
• Exact Mass: 860.29
• IUPAC Name: 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
• SMILES: Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4csc(-c5ccc(F)cc5)n4)C3)c12.O=C(O)c1csc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C22H20FN5OS.C12H16N4.C10H6FNO2S/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;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h2-6,8-9,11,13,17H,7,10,12H2,1H3,(H,25,29);2,4-5,7,10H,3,6,8,13H2,1H3;1-5H,(H,13,14)/t17-;10-;/m00./s1
• InChIKey: SVBPDNDBPDZITF-TWBHEIAKSA-N
• XLogP: 7.74
• TPSA: 159.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.02
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The IUPAC name of 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine (CID 160945687) is 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The canonical SMILES for 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine is Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4csc(-c5ccc(F)cc5)n4)C3)c12.O=C(O)c1csc(-c2ccc(F)cc2)n1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The InChIKey is SVBPDNDBPDZITF-TWBHEIAKSA-N. The full InChI is InChI=1S/C22H20FN5OS.C12H16N4.C10H6FNO2S/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;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h2-6,8-9,11,13,17H,7,10,12H2,1H3,(H,25,29);2,4-5,7,10H,3,6,8,13H2,1H3;1-5H,(H,13,14)/t17-;10-;/m00./s1.

What are the key properties of 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine has a molecular weight of 861.02 g/mol, XLogP of 7.74, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine is sourced from PubChem (CID 160945687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).