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

C26H27F3N6O4 — CID 91937625

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 91937625) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• PubChem CID: 91937625
• Molecular Formula: C26H27F3N6O4
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.20
• IUPAC Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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(OC)cc3F)n2)C[C@@H]1C
• InChI: InChI=1S/C26H27F3N6O4/c1-13-11-35(12-18(30)23(13)34-26(37)39-3)21-6-7-31-10-20(21)33-25(36)19-5-4-15(27)24(32-19)22-16(28)8-14(38-2)9-17(22)29/h4-10,13,18,23H,11-12,30H2,1-3H3,(H,33,36)(H,34,37)/t13-,18+,23-/m0/s1
• InChIKey: UORSWGPLCPBYOP-PIPLOTLNSA-N
• XLogP: 3.33
• TPSA: 131.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 91937625) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The InChIKey is UORSWGPLCPBYOP-PIPLOTLNSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-13-11-35(12-18(30)23(13)34-26(37)39-3)21-6-7-31-10-20(21)33-25(36)19-5-4-15(27)24(32-19)22-16(28)8-14(38-2)9-17(22)29/h4-10,13,18,23H,11-12,30H2,1-3H3,(H,33,36)(H,34,37)/t13-,18+,23-/m0/s1.

What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 544.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 91937625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).