2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid

C27H31N5O4 — CID 172865947

About 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid

2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid (PubChem CID 172865947) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
• PubChem CID: 172865947
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
• SMILES: CC(OC(=O)Nc1ccnn1-c1ccc(N2CCCCC2C2(CC(=O)O)CC2)nc1)c1ccccc1
• InChI: InChI=1S/C27H31N5O4/c1-19(20-7-3-2-4-8-20)36-26(35)30-24-12-15-29-32(24)21-10-11-23(28-18-21)31-16-6-5-9-22(31)27(13-14-27)17-25(33)34/h2-4,7-8,10-12,15,18-19,22H,5-6,9,13-14,16-17H2,1H3,(H,30,35)(H,33,34)
• InChIKey: ZZMOENDBGQPFEW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid (CID 172865947) is 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid is CC(OC(=O)Nc1ccnn1-c1ccc(N2CCCCC2C2(CC(=O)O)CC2)nc1)c1ccccc1.

What is the InChIKey of 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?

The InChIKey is ZZMOENDBGQPFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-19(20-7-3-2-4-8-20)36-26(35)30-24-12-15-29-32(24)21-10-11-23(28-18-21)31-16-6-5-9-22(31)27(13-14-27)17-25(33)34/h2-4,7-8,10-12,15,18-19,22H,5-6,9,13-14,16-17H2,1H3,(H,30,35)(H,33,34).

What are the key properties of 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?

2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 172865947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).