[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone

C30H34F3N7O — CID 143495481

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 143495481) has the molecular formula C30H34F3N7O and a molecular weight of 565.64 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone
• PubChem CID: 143495481
• Molecular Formula: C30H34F3N7O
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.28
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone
• SMILES: CN1c2cc(F)c(F)cc2N(C2CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC2)C1c1ccccn1
• InChI: InChI=1S/C30H34F3N7O/c1-37-25-17-22(31)23(32)18-26(25)40(28(37)24-4-2-3-10-35-24)21-6-12-39(13-7-21)29(41)30(33)8-14-38(15-9-30)19-20-5-11-36-27(34)16-20/h2-5,10-11,16-18,21,28H,6-9,12-15,19H2,1H3,(H2,34,36)
• InChIKey: MGTOJCAJBOWQHE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 81.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone (CID 143495481) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone is CN1c2cc(F)c(F)cc2N(C2CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC2)C1c1ccccn1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone?

The InChIKey is MGTOJCAJBOWQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O/c1-37-25-17-22(31)23(32)18-26(25)40(28(37)24-4-2-3-10-35-24)21-6-12-39(13-7-21)29(41)30(33)8-14-38(15-9-30)19-20-5-11-36-27(34)16-20/h2-5,10-11,16-18,21,28H,6-9,12-15,19H2,1H3,(H2,34,36).

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone?

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 565.64 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,6-difluoro-3-methyl-2-pyridin-2-yl-2H-benzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 143495481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).