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

C26H27F3N6O3 — CID 72549371

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 72549371) 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-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• PubChem CID: 72549371
• 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-difluoro-4-methylphenyl)-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)cc(C)cc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C26H27F3N6O3/c1-13-8-16(28)22(17(29)9-13)24-15(27)4-5-19(32-24)25(36)33-20-10-31-7-6-21(20)35-11-14(2)23(18(30)12-35)34-26(37)38-3/h4-10,14,18,23H,11-12,30H2,1-3H3,(H,33,36)(H,34,37)/t14-,18+,23-/m0/s1
• InChIKey: BQWJQWNJLHDQHB-IJRIMCCZSA-N
• XLogP: 3.63
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• 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	3.63
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-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 72549371) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-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)cc(C)cc3F)n2)C[C@@H]1C.

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

The InChIKey is BQWJQWNJLHDQHB-IJRIMCCZSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-13-8-16(28)22(17(29)9-13)24-15(27)4-5-19(32-24)25(36)33-20-10-31-7-6-21(20)35-11-14(2)23(18(30)12-35)34-26(37)38-3/h4-10,14,18,23H,11-12,30H2,1-3H3,(H,33,36)(H,34,37)/t14-,18+,23-/m0/s1.

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 528.54 g/mol, XLogP of 3.63, 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-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 72549371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).