1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

C30H31F5N6O3 — CID 44625597

About 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 44625597) has the molecular formula C30H31F5N6O3 and a molecular weight of 618.61 g/mol. Its IUPAC name is 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
• PubChem CID: 44625597
• Molecular Formula: C30H31F5N6O3
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.24
• IUPAC Name: 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
• SMILES: COc1ccccc1-c1ccc(C(=O)N2CCC(F)(F)CC2)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1
• InChI: InChI=1S/C30H31F5N6O3/c1-44-23-7-3-2-6-19(23)22-10-8-21(28(43)40-15-12-29(31,32)13-16-40)27(38-22)41-14-4-5-18(17-41)37-24-11-9-20(26(36)39-24)25(42)30(33,34)35/h2-3,6-11,18H,4-5,12-17H2,1H3,(H3,36,37,39)
• InChIKey: FGZFSFORWYTTEE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (CID 44625597) is 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is COc1ccccc1-c1ccc(C(=O)N2CCC(F)(F)CC2)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1.

What is the InChIKey of 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

The InChIKey is FGZFSFORWYTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5N6O3/c1-44-23-7-3-2-6-19(23)22-10-8-21(28(43)40-15-12-29(31,32)13-16-40)27(38-22)41-14-4-5-18(17-41)37-24-11-9-20(26(36)39-24)25(42)30(33,34)35/h2-3,6-11,18H,4-5,12-17H2,1H3,(H3,36,37,39).

What are the key properties of 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 618.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-[[1-[3-(4,4-difluoropiperidine-1-carbonyl)-6-(2-methoxyphenyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 44625597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).