[4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone

C31H29N9O2 — CID 175708268

About [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone

[4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone (PubChem CID 175708268) has the molecular formula C31H29N9O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone
• PubChem CID: 175708268
• Molecular Formula: C31H29N9O2
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.24
• IUPAC Name: [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone
• SMILES: Cc1nnn([C@@H](c2ccccc2)C2CCN(C(=O)c3cc(-c4nc5cc(-c6ccnn6C)ccc5o4)ccn3)CC2)n1
• InChI: InChI=1S/C31H29N9O2/c1-20-35-37-40(36-20)29(21-6-4-3-5-7-21)22-12-16-39(17-13-22)31(41)26-19-24(10-14-32-26)30-34-25-18-23(8-9-28(25)42-30)27-11-15-33-38(27)2/h3-11,14-15,18-19,22,29H,12-13,16-17H2,1-2H3/t29-/m0/s1
• InChIKey: NZROLGVISSWVIA-LJAQVGFWSA-N
• XLogP: 4.73
• TPSA: 120.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone?

The IUPAC name of [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone (CID 175708268) is [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone is Cc1nnn([C@@H](c2ccccc2)C2CCN(C(=O)c3cc(-c4nc5cc(-c6ccnn6C)ccc5o4)ccn3)CC2)n1.

What is the InChIKey of [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone?

The InChIKey is NZROLGVISSWVIA-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29N9O2/c1-20-35-37-40(36-20)29(21-6-4-3-5-7-21)22-12-16-39(17-13-22)31(41)26-19-24(10-14-32-26)30-34-25-18-23(8-9-28(25)42-30)27-11-15-33-38(27)2/h3-11,14-15,18-19,22,29H,12-13,16-17H2,1-2H3/t29-/m0/s1.

What are the key properties of [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone?

[4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone has a molecular weight of 559.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 175708268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).