(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane

C46H54F2N14O3 — CID 158009497

About (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane

(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane (PubChem CID 158009497) has the molecular formula C46H54F2N14O3 and a molecular weight of 889.03 g/mol. Its IUPAC name is (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane.

Molecular Properties

• Compound Name: (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane
• PubChem CID: 158009497
• Molecular Formula: C46H54F2N14O3
• Molecular Weight: 889.03 g/mol
• Exact Mass: 888.45
• IUPAC Name: (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane
• SMILES: C.C.CCc1cn2cccc2c(N2CC[C@H](N)C2)n1.CCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1.O=C(O)c1ncn(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C22H22FN7O.C13H18N4.C9H6FN3O2.2CH4/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18;1-2-11-9-16-6-3-4-12(16)13(15-11)17-7-5-10(14)8-17;10-6-1-3-7(4-2-6)13-5-11-8(12-13)9(14)15;;/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31);3-4,6,9-10H,2,5,7-8,14H2,1H3;1-5H,(H,14,15);2*1H4/t17-;10-;;;/m00.../s1
• InChIKey: FERZWXCEUAAROZ-DGDPBFCPSA-N
• XLogP: 6.44
• TPSA: 194.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.03
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane (CID 158009497) is (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane.

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

The canonical SMILES for (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane is C.C.CCc1cn2cccc2c(N2CC[C@H](N)C2)n1.CCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1.O=C(O)c1ncn(-c2ccc(F)cc2)n1.

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

The InChIKey is FERZWXCEUAAROZ-DGDPBFCPSA-N. The full InChI is InChI=1S/C22H22FN7O.C13H18N4.C9H6FN3O2.2CH4/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18;1-2-11-9-16-6-3-4-12(16)13(15-11)17-7-5-10(14)8-17;10-6-1-3-7(4-2-6)13-5-11-8(12-13)9(14)15;;/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31);3-4,6,9-10H,2,5,7-8,14H2,1H3;1-5H,(H,14,15);2*1H4/t17-;10-;;;/m00.../s1.

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

(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane has a molecular weight of 889.03 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane is sourced from PubChem (CID 158009497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).