tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

C34H36F2N6O3 — CID 164543210

About tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543210) has the molecular formula C34H36F2N6O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 164543210
• Molecular Formula: C34H36F2N6O3
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.28
• IUPAC Name: tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccccc4)ccn3)n2)cn1
• InChI: InChI=1S/C34H36F2N6O3/c1-22-10-11-26(19-38-22)27-16-23(20-42-15-13-34(35,36)29(21-42)40-32(44)45-33(2,3)4)17-30(39-27)41-31(43)28-18-25(12-14-37-28)24-8-6-5-7-9-24/h5-12,14,16-19,29H,13,15,20-21H2,1-4H3,(H,40,44)(H,39,41,43)/t29-/m1/s1
• InChIKey: ICAFMBIYLBEQRP-GDLZYMKVSA-N
• XLogP: 6.50
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (CID 164543210) is tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is Cc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccccc4)ccn3)n2)cn1.

What is the InChIKey of tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is ICAFMBIYLBEQRP-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H36F2N6O3/c1-22-10-11-26(19-38-22)27-16-23(20-42-15-13-34(35,36)29(21-42)40-32(44)45-33(2,3)4)17-30(39-27)41-31(43)28-18-25(12-14-37-28)24-8-6-5-7-9-24/h5-12,14,16-19,29H,13,15,20-21H2,1-4H3,(H,40,44)(H,39,41,43)/t29-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 614.70 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-4,4-difluoro-1-[[2-(6-methyl-3-pyridinyl)-6-[(4-phenylpyridine-2-carbonyl)amino]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).