N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide

C28H33FN6O2 — CID 166883325

About N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide

N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide (PubChem CID 166883325) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide
• PubChem CID: 166883325
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide
• SMILES: N#CC[C@]1(N2CC(C(N)O)C(NC(=O)C3CC3)=N2)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F
• InChI: InChI=1S/C28H33FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h1-9,22-25,36H,10-13,15-18,31H2,(H,32,33,37)/t23?,24-,25?,28+/m1/s1
• InChIKey: MWUXOWLTHFHBOQ-KTZOQRJTSA-N
• XLogP: 2.60
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide (CID 166883325) is N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide is N#CC[C@]1(N2CC(C(N)O)C(NC(=O)C3CC3)=N2)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F.

What is the InChIKey of N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide?

The InChIKey is MWUXOWLTHFHBOQ-KTZOQRJTSA-N. The full InChI is InChI=1S/C28H33FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h1-9,22-25,36H,10-13,15-18,31H2,(H,32,33,37)/t23?,24-,25?,28+/m1/s1.

What are the key properties of N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide?

N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide has a molecular weight of 504.61 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 166883325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).