methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

C25H25F3N6O3 — CID 72549370

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 72549370) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• PubChem CID: 72549370
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• SMILES: COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C25H25F3N6O3/c1-13-11-34(12-17(29)22(13)33-25(36)37-2)20-8-9-30-10-19(20)32-24(35)18-7-6-16(28)23(31-18)21-14(26)4-3-5-15(21)27/h3-10,13,17,22H,11-12,29H2,1-2H3,(H,32,35)(H,33,36)/t13-,17+,22-/m0/s1
• InChIKey: FOLQUIHQXSLLJC-GZOOOWMASA-N
• XLogP: 3.32
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 72549370) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.

What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The InChIKey is FOLQUIHQXSLLJC-GZOOOWMASA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-13-11-34(12-17(29)22(13)33-25(36)37-2)20-8-9-30-10-19(20)32-24(35)18-7-6-16(28)23(31-18)21-14(26)4-3-5-15(21)27/h3-10,13,17,22H,11-12,29H2,1-2H3,(H,32,35)(H,33,36)/t13-,17+,22-/m0/s1.

What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 514.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 72549370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).