N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide

C28H29F3N8O2 — CID 91937603

About N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937603) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 91937603
• Molecular Formula: C28H29F3N8O2
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CC(C)Oc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C28H29F3N8O2/c1-15(2)41-17-10-19(30)25(20(31)11-17)26-18(29)4-5-22(35-26)28(40)36-23-12-33-7-6-24(23)38-13-16(3)27(21(32)14-38)39-9-8-34-37-39/h4-12,15-16,21,27H,13-14,32H2,1-3H3,(H,36,40)/t16-,21+,27-/m0/s1
• InChIKey: VGTXZFMBNSOWGX-VZAVBHJOSA-N
• XLogP: 4.22
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	4.22
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-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide (CID 91937603) is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide is CC(C)Oc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1.

What is the InChIKey of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is VGTXZFMBNSOWGX-VZAVBHJOSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-15(2)41-17-10-19(30)25(20(31)11-17)26-18(29)4-5-22(35-26)28(40)36-23-12-33-7-6-24(23)38-13-16(3)27(21(32)14-38)39-9-8-34-37-39/h4-12,15-16,21,27H,13-14,32H2,1-3H3,(H,36,40)/t16-,21+,27-/m0/s1.

What are the key properties of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide?

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 566.59 g/mol, XLogP of 4.22, 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-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).