2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

C30H40FN9OS — CID 162376102

About 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 162376102) has the molecular formula C30H40FN9OS and a molecular weight of 593.78 g/mol. Its IUPAC name is 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• PubChem CID: 162376102
• Molecular Formula: C30H40FN9OS
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.31
• IUPAC Name: 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• SMILES: CC1(C(=O)/N=C(\N)c2cc(N3CCNCC3)cc(N3CCC(N4CCC(F)C4)CC3)n2)CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C30H40FN9OS/c1-30(7-2-3-24-26(30)22(17-32)28(34)42-24)29(41)37-27(33)23-15-21(38-13-8-35-9-14-38)16-25(36-23)39-11-5-20(6-12-39)40-10-4-19(31)18-40/h15-16,19-20,35H,2-14,18,34H2,1H3,(H2,33,37,41)
• InChIKey: WYAAVQURDIECDO-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 162376102) is 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

What is the SMILES notation for 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The canonical SMILES for 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is CC1(C(=O)/N=C(\N)c2cc(N3CCNCC3)cc(N3CCC(N4CCC(F)C4)CC3)n2)CCCc2sc(N)c(C#N)c21.

What is the InChIKey of 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The InChIKey is WYAAVQURDIECDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN9OS/c1-30(7-2-3-24-26(30)22(17-32)28(34)42-24)29(41)37-27(33)23-15-21(38-13-8-35-9-14-38)16-25(36-23)39-11-5-20(6-12-39)40-10-4-19(31)18-40/h15-16,19-20,35H,2-14,18,34H2,1H3,(H2,33,37,41).

What are the key properties of 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 593.78 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162376102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).