1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

C40H39ClN14O4 — CID 158292750

About 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 158292750) has the molecular formula C40H39ClN14O4 and a molecular weight of 815.30 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• PubChem CID: 158292750
• Molecular Formula: C40H39ClN14O4
• Molecular Weight: 815.30 g/mol
• Exact Mass: 814.30
• IUPAC Name: 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• SMILES: N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)cn2)n1.O=C(O)c1ccn(-c2ccc(O)cn2)n1
• InChI: InChI=1S/C20H18ClN7O.C11H14N4.C9H7N3O3/c21-14-3-4-18(23-12-14)28-10-6-16(25-28)20(29)24-15-5-9-27(13-15)19-17-2-1-8-26(17)11-7-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;13-6-1-2-8(10-5-6)12-4-3-7(11-12)9(14)15/h1-4,6-8,10-12,15H,5,9,13H2,(H,24,29);1-2,4-5,7,9H,3,6,8,12H2;1-5,13H,(H,14,15)/t15-;9-;/m00./s1
• InChIKey: GLOBIYSTKITMGF-NLNGKRTRSA-N
• XLogP: 4.12
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.30
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 158292750) is 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-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)c1ccn(-c2ccc(Cl)cn2)n1.O=C(O)c1ccn(-c2ccc(O)cn2)n1.

What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The InChIKey is GLOBIYSTKITMGF-NLNGKRTRSA-N. The full InChI is InChI=1S/C20H18ClN7O.C11H14N4.C9H7N3O3/c21-14-3-4-18(23-12-14)28-10-6-16(25-28)20(29)24-15-5-9-27(13-15)19-17-2-1-8-26(17)11-7-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;13-6-1-2-8(10-5-6)12-4-3-7(11-12)9(14)15/h1-4,6-8,10-12,15H,5,9,13H2,(H,24,29);1-2,4-5,7,9H,3,6,8,12H2;1-5,13H,(H,14,15)/t15-;9-;/m00./s1.

What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 815.30 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyridinyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(5-hydroxy-2-pyridinyl)pyrazole-3-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 158292750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).