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

C31H29N9O2 — CID 156640324

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

[4-[5-(5-methyl-1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone (PubChem CID 156640324) has the molecular formula C31H29N9O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is [4-[5-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone
• PubChem CID: 156640324
• Molecular Formula: C31H29N9O2
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.24
• IUPAC Name: [4-[5-(5-methyl-1H-pyrazol-4-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(-c6cn[nH]c6C)ccc5o4)ccn3)CC2)n1
• InChI: InChI=1S/C31H29N9O2/c1-19-25(18-33-35-19)23-8-9-28-26(16-23)34-30(42-28)24-10-13-32-27(17-24)31(41)39-14-11-22(12-15-39)29(21-6-4-3-5-7-21)40-37-20(2)36-38-40/h3-10,13,16-18,22,29H,11-12,14-15H2,1-2H3,(H,33,35)/t29-/m0/s1
• InChIKey: VCQOVKYIFDICHT-LJAQVGFWSA-N
• XLogP: 5.03
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone (CID 156640324) is [4-[5-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-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(-c6cn[nH]c6C)ccc5o4)ccn3)CC2)n1.

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

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

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

[4-[5-(5-methyl-1H-pyrazol-4-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 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(5-methyl-1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 156640324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).