N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide

C25H29ClFN5O3 — CID 177260808

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 177260808) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 177260808
• Molecular Formula: C25H29ClFN5O3
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
• SMILES: CC(C)C(=O)N1CC(c2ccc(F)c(Cl)c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C[C@H]1C
• InChI: InChI=1S/C25H29ClFN5O3/c1-13(2)24(34)31-12-21(16-6-7-20(27)19(26)8-16)32(11-14(31)3)25(35)23(33)30-17-9-18(15-4-5-15)22(28)29-10-17/h6-10,13-15,21H,4-5,11-12H2,1-3H3,(H2,28,29)(H,30,33)/t14-,21?/m1/s1
• InChIKey: PLOAIFPNILYBPB-CKAQCJTGSA-N
• XLogP: 3.73
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide (CID 177260808) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide is CC(C)C(=O)N1CC(c2ccc(F)c(Cl)c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C[C@H]1C.

What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?

The InChIKey is PLOAIFPNILYBPB-CKAQCJTGSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-13(2)24(34)31-12-21(16-6-7-20(27)19(26)8-16)32(11-14(31)3)25(35)23(33)30-17-9-18(15-4-5-15)22(28)29-10-17/h6-10,13-15,21H,4-5,11-12H2,1-3H3,(H2,28,29)(H,30,33)/t14-,21?/m1/s1.

What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 501.99 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 177260808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).