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

C42H38F2N10O3S2 — CID 160933934

IUPAC2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccc(F)cc2)n1.O=C(O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18FN5OS.C11H14N4.C10H6FNO2S/c22-15-5-3-14(4-6-15)21-25-17(13-29-21)20(28)24-16-7-10-27(12-16)19-18-2-1-9-26(18)11-8-23-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-6,8-9,11,13,16H,7,10,12H2,(H,24,28);1-2,4-5,7,9H,3,6,8,12H2;1-5H,(H,13,14)/t16-;9-;/m00./s1
InChIKeySTPZMXVBIAEBRU-GBNWXFTMSA-N
MW832.96 g/mol
LogP7.12
Rot. Bonds7

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

2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 160933934) has the molecular formula C42H38F2N10O3S2 and a molecular weight of 832.96 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
PubChem CID160933934
Molecular FormulaC42H38F2N10O3S2
Molecular Weight832.96 g/mol
Exact Mass832.25
IUPAC Name2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccc(F)cc2)n1.O=C(O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18FN5OS.C11H14N4.C10H6FNO2S/c22-15-5-3-14(4-6-15)21-25-17(13-29-21)20(28)24-16-7-10-27(12-16)19-18-2-1-9-26(18)11-8-23-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-6,8-9,11,13,16H,7,10,12H2,(H,24,28);1-2,4-5,7,9H,3,6,8,12H2;1-5H,(H,13,14)/t16-;9-;/m00./s1
InChIKeySTPZMXVBIAEBRU-GBNWXFTMSA-N
XLogP7.12
TPSA159.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 160933934) is 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccc(F)cc2)n1.O=C(O)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The InChIKey is STPZMXVBIAEBRU-GBNWXFTMSA-N. The full InChI is InChI=1S/C21H18FN5OS.C11H14N4.C10H6FNO2S/c22-15-5-3-14(4-6-15)21-25-17(13-29-21)20(28)24-16-7-10-27(12-16)19-18-2-1-9-26(18)11-8-23-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-6,8-9,11,13,16H,7,10,12H2,(H,24,28);1-2,4-5,7,9H,3,6,8,12H2;1-5H,(H,13,14)/t16-;9-;/m00./s1.
What are the key properties of 2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
2-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 832.96 g/mol, XLogP of 7.12, 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-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 160933934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).