N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate

C53H63F6N11O4 — CID 158917723

About N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate

N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 158917723) has the molecular formula C53H63F6N11O4 and a molecular weight of 1032.15 g/mol. Its IUPAC name is N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
• PubChem CID: 158917723
• Molecular Formula: C53H63F6N11O4
• Molecular Weight: 1032.15 g/mol
• Exact Mass: 1031.50
• IUPAC Name: N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(NCc2cccnc2)c2ccc(F)cn2)CC1.Nc1cc(CN2CCC(F)(C(=O)N3CCC(C(c4ccc(F)cn4)N(Cc4cccnc4)C(=O)C(F)(F)F)CC3)CC2)ccn1
• InChI: InChI=1S/C31H34F5N7O2.C22H29FN4O2/c32-24-3-4-25(40-18-24)27(43(29(45)31(34,35)36)20-22-2-1-10-38-17-22)23-6-12-42(13-7-23)28(44)30(33)8-14-41(15-9-30)19-21-5-11-39-26(37)16-21;1-22(2,3)29-21(28)27-11-8-17(9-12-27)20(19-7-6-18(23)15-25-19)26-14-16-5-4-10-24-13-16/h1-5,10-11,16-18,23,27H,6-9,12-15,19-20H2,(H2,37,39);4-7,10,13,15,17,20,26H,8-9,11-12,14H2,1-3H3
• InChIKey: JHLDZIBIBNKDOS-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 175.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.15
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?

The IUPAC name of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate (CID 158917723) is N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate.

What is the SMILES notation for N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?

The canonical SMILES for N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(NCc2cccnc2)c2ccc(F)cn2)CC1.Nc1cc(CN2CCC(F)(C(=O)N3CCC(C(c4ccc(F)cn4)N(Cc4cccnc4)C(=O)C(F)(F)F)CC3)CC2)ccn1.

What is the InChIKey of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?

The InChIKey is JHLDZIBIBNKDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7O2.C22H29FN4O2/c32-24-3-4-25(40-18-24)27(43(29(45)31(34,35)36)20-22-2-1-10-38-17-22)23-6-12-42(13-7-23)28(44)30(33)8-14-41(15-9-30)19-21-5-11-39-26(37)16-21;1-22(2,3)29-21(28)27-11-8-17(9-12-27)20(19-7-6-18(23)15-25-19)26-14-16-5-4-10-24-13-16/h1-5,10-11,16-18,23,27H,6-9,12-15,19-20H2,(H2,37,39);4-7,10,13,15,17,20,26H,8-9,11-12,14H2,1-3H3.

What are the key properties of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?

N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 1032.15 g/mol, XLogP of 8.56, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide;tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158917723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).