3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide

C32H43N7O2 — CID 123781939

About 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide (PubChem CID 123781939) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide
• PubChem CID: 123781939
• Molecular Formula: C32H43N7O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.35
• IUPAC Name: 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCCC3C2CCN3C(=O)C2CC2)nc1Nc1ccc(C2CCN(C3CCCC3)CC2)cc1
• InChI: InChI=1S/C32H43N7O2/c33-30(40)29-31(35-24-11-9-21(10-12-24)22-13-17-37(18-14-22)25-4-1-2-5-25)36-28(20-34-29)38-16-3-6-26-27(38)15-19-39(26)32(41)23-7-8-23/h9-12,20,22-23,25-27H,1-8,13-19H2,(H2,33,40)(H,35,36)
• InChIKey: ATUMYQDCTGAFQY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 107.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide (CID 123781939) is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCCC3C2CCN3C(=O)C2CC2)nc1Nc1ccc(C2CCN(C3CCCC3)CC2)cc1.

What is the InChIKey of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide?

The InChIKey is ATUMYQDCTGAFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O2/c33-30(40)29-31(35-24-11-9-21(10-12-24)22-13-17-37(18-14-22)25-4-1-2-5-25)36-28(20-34-29)38-16-3-6-26-27(38)15-19-39(26)32(41)23-7-8-23/h9-12,20,22-23,25-27H,1-8,13-19H2,(H2,33,40)(H,35,36).

What are the key properties of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide?

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 123781939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).