methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate

C24H34ClFN6O4 — CID 143987010

About methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate

methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate (PubChem CID 143987010) has the molecular formula C24H34ClFN6O4 and a molecular weight of 525.03 g/mol. Its IUPAC name is methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate
• PubChem CID: 143987010
• Molecular Formula: C24H34ClFN6O4
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.23
• IUPAC Name: methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate
• SMILES: COC(=O)CCCN(N)/C=C1/CN2C(C)(C)CC(NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)CC2(C)N1
• InChI: InChI=1S/C24H34ClFN6O4/c1-23(2)11-16(29-22(35)21(34)28-15-7-8-18(25)19(26)10-15)12-24(3)30-17(14-32(23)24)13-31(27)9-5-6-20(33)36-4/h7-8,10,13,16,30H,5-6,9,11-12,14,27H2,1-4H3,(H,28,34)(H,29,35)/b17-13-
• InChIKey: JFVGPYKSLUSLBR-LGMDPLHJSA-N
• XLogP: 2.07
• TPSA: 129.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate?

The IUPAC name of methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate (CID 143987010) is methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate.

What is the SMILES notation for methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate?

The canonical SMILES for methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate is COC(=O)CCCN(N)/C=C1/CN2C(C)(C)CC(NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)CC2(C)N1.

What is the InChIKey of methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate?

The InChIKey is JFVGPYKSLUSLBR-LGMDPLHJSA-N. The full InChI is InChI=1S/C24H34ClFN6O4/c1-23(2)11-16(29-22(35)21(34)28-15-7-8-18(25)19(26)10-15)12-24(3)30-17(14-32(23)24)13-31(27)9-5-6-20(33)36-4/h7-8,10,13,16,30H,5-6,9,11-12,14,27H2,1-4H3,(H,28,34)(H,29,35)/b17-13-.

What are the key properties of methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate?

methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate has a molecular weight of 525.03 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[amino-[(Z)-[7-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-2-ylidene]methyl]amino]butanoate is sourced from PubChem (CID 143987010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).