N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C27H27F3N8O2 — CID 72548666

About N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72548666) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 72548666
• Molecular Formula: C27H27F3N8O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: COCc1cn([C@@H]2[C@H](N)CN(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@@H]2C)nn1
• InChI: InChI=1S/C27H27F3N8O2/c1-15-11-37(13-20(31)26(15)38-12-16(14-40-2)35-36-38)23-8-9-32-10-22(23)34-27(39)21-7-6-19(30)25(33-21)24-17(28)4-3-5-18(24)29/h3-10,12,15,20,26H,11,13-14,31H2,1-2H3,(H,34,39)/t15-,20+,26-/m0/s1
• InChIKey: KTOADPOSUJJLPI-CULFLVMASA-N
• XLogP: 3.58
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72548666) is N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is COCc1cn([C@@H]2[C@H](N)CN(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@@H]2C)nn1.

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

The InChIKey is KTOADPOSUJJLPI-CULFLVMASA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-15-11-37(13-20(31)26(15)38-12-16(14-40-2)35-36-38)23-8-9-32-10-22(23)34-27(39)21-7-6-19(30)25(33-21)24-17(28)4-3-5-18(24)29/h3-10,12,15,20,26H,11,13-14,31H2,1-2H3,(H,34,39)/t15-,20+,26-/m0/s1.

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

N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4S,5S)-3-amino-4-[4-(methoxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).