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

C26H27F3N6O3 — CID 72550275

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]-N-methylcarbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 72550275) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 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]-N-methylcarbamate.

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]-N-methylcarbamate
• PubChem CID: 72550275
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• 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]-N-methylcarbamate
• SMILES: COC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C26H27F3N6O3/c1-14-12-35(13-18(30)24(14)34(2)26(37)38-3)21-9-10-31-11-20(21)33-25(36)19-8-7-17(29)23(32-19)22-15(27)5-4-6-16(22)28/h4-11,14,18,24H,12-13,30H2,1-3H3,(H,33,36)/t14-,18+,24-/m0/s1
• InChIKey: UFRGVTREMFYICD-IKGLDXFJSA-N
• XLogP: 3.66
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
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]-N-methylcarbamate?

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]-N-methylcarbamate (CID 72550275) 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]-N-methylcarbamate.

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]-N-methylcarbamate?

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]-N-methylcarbamate is COC(=O)N(C)[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]-N-methylcarbamate?

The InChIKey is UFRGVTREMFYICD-IKGLDXFJSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-14-12-35(13-18(30)24(14)34(2)26(37)38-3)21-9-10-31-11-20(21)33-25(36)19-8-7-17(29)23(32-19)22-15(27)5-4-6-16(22)28/h4-11,14,18,24H,12-13,30H2,1-3H3,(H,33,36)/t14-,18+,24-/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]-N-methylcarbamate?

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 528.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 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]-N-methylcarbamate is sourced from PubChem (CID 72550275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).