1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea

C21H23N5O2 — CID 97271212

About 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea

1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea (PubChem CID 97271212) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea
• PubChem CID: 97271212
• Molecular Formula: C21H23N5O2
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.19
• IUPAC Name: 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea
• SMILES: C[C@@H]1Cc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc2O1
• InChI: InChI=1S/C21H23N5O2/c1-14-11-16-12-18(4-5-19(16)28-14)25-21(27)24-17-6-9-26(10-7-17)20-15(13-22)3-2-8-23-20/h2-5,8,12,14,17H,6-7,9-11H2,1H3,(H2,24,25,27)/t14-/m1/s1
• InChIKey: XVJGBMRQTMFYPN-CQSZACIVSA-N
• XLogP: 3.07
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea?

The IUPAC name of 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea (CID 97271212) is 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea.

What is the SMILES notation for 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea?

The canonical SMILES for 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea is C[C@@H]1Cc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc2O1.

What is the InChIKey of 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea?

The InChIKey is XVJGBMRQTMFYPN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-11-16-12-18(4-5-19(16)28-14)25-21(27)24-17-6-9-26(10-7-17)20-15(13-22)3-2-8-23-20/h2-5,8,12,14,17H,6-7,9-11H2,1H3,(H2,24,25,27)/t14-/m1/s1.

What are the key properties of 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea?

1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea is sourced from PubChem (CID 97271212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).