(3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol

C28H27F2N7O — CID 153305841

About (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol

(3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol (PubChem CID 153305841) has the molecular formula C28H27F2N7O and a molecular weight of 515.57 g/mol. Its IUPAC name is (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol
• PubChem CID: 153305841
• Molecular Formula: C28H27F2N7O
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol
• SMILES: Cc1cccc2[nH]c(-c3c(-c4cnn(C)c4)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H](N)[C@@H](O)C3)nc12
• InChI: InChI=1S/C28H27F2N7O/c1-15-4-3-5-22-25(15)35-28(34-22)24-26(17-11-33-36(2)13-17)32-12-20(16-8-18(29)10-19(30)9-16)27(24)37-7-6-21(31)23(38)14-37/h3-5,8-13,21,23,38H,6-7,14,31H2,1-2H3,(H,34,35)/t21-,23+/m1/s1
• InChIKey: KRSAAAUXMHAWAQ-GGAORHGYSA-N
• XLogP: 4.18
• TPSA: 108.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol?

The IUPAC name of (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol (CID 153305841) is (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol.

What is the SMILES notation for (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol?

The canonical SMILES for (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol is Cc1cccc2[nH]c(-c3c(-c4cnn(C)c4)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H](N)[C@@H](O)C3)nc12.

What is the InChIKey of (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol?

The InChIKey is KRSAAAUXMHAWAQ-GGAORHGYSA-N. The full InChI is InChI=1S/C28H27F2N7O/c1-15-4-3-5-22-25(15)35-28(34-22)24-26(17-11-33-36(2)13-17)32-12-20(16-8-18(29)10-19(30)9-16)27(24)37-7-6-21(31)23(38)14-37/h3-5,8-13,21,23,38H,6-7,14,31H2,1-2H3,(H,34,35)/t21-,23+/m1/s1.

What are the key properties of (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol?

(3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol has a molecular weight of 515.57 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-amino-1-[5-(3,5-difluorophenyl)-3-(4-methyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 153305841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).