[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C59H74F2N12O4 — CID 161016282

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 161016282) has the molecular formula C59H74F2N12O4 and a molecular weight of 1053.32 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 161016282
• Molecular Formula: C59H74F2N12O4
• Molecular Weight: 1053.32 g/mol
• Exact Mass: 1052.59
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: [C-]#[N+]c1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2.[C-]#[N+]c1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(NC(=O)OC(C)(C)C)c4)CC3)CC1)CC2
• InChI: InChI=1S/C32H41FN6O3.C27H33FN6O/c1-31(2,3)42-30(41)36-28-19-23(7-13-35-28)21-37-17-11-32(33,12-18-37)29(40)38-15-9-27(10-16-38)39-14-8-24-5-6-26(34-4)20-25(24)22-39;1-30-23-3-2-21-5-11-34(19-22(21)17-23)24-6-12-33(13-7-24)26(35)27(28)8-14-32(15-9-27)18-20-4-10-31-25(29)16-20/h5-7,13,19-20,27H,8-12,14-18,21-22H2,1-3H3,(H,35,36,41);2-4,10,16-17,24H,5-9,11-15,18-19H2,(H2,29,31)
• InChIKey: TXTRMLUEYXACIP-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.32
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 161016282) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is [C-]#[N+]c1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2.[C-]#[N+]c1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(NC(=O)OC(C)(C)C)c4)CC3)CC1)CC2.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is TXTRMLUEYXACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O3.C27H33FN6O/c1-31(2,3)42-30(41)36-28-19-23(7-13-35-28)21-37-17-11-32(33,12-18-37)29(40)38-15-9-27(10-16-38)39-14-8-24-5-6-26(34-4)20-25(24)22-39;1-30-23-3-2-21-5-11-34(19-22(21)17-23)24-6-12-33(13-7-24)26(35)27(28)8-14-32(15-9-27)18-20-4-10-31-25(29)16-20/h5-7,13,19-20,27H,8-12,14-18,21-22H2,1-3H3,(H,35,36,41);2-4,10,16-17,24H,5-9,11-15,18-19H2,(H2,29,31).

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 1053.32 g/mol, XLogP of 8.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 161016282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).