2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate

C50H68FN5O7 — CID 123998384

About 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate

2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 123998384) has the molecular formula C50H68FN5O7 and a molecular weight of 870.12 g/mol. Its IUPAC name is 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 123998384
• Molecular Formula: C50H68FN5O7
• Molecular Weight: 870.12 g/mol
• Exact Mass: 869.51
• IUPAC Name: 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: Cc1ccc(Nc2c(C(=O)NOCCOC(=O)CCC(=O)NCC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)ccc3cncn23)c(F)c1
• InChI: InChI=1S/C50H68FN5O7/c1-31(2)8-7-9-33(4)39-15-16-40-37-13-11-34-27-36(20-22-49(34,5)41(37)21-23-50(39,40)6)63-46(59)29-53-44(57)18-19-45(58)61-24-25-62-55-48(60)38-14-12-35-28-52-30-56(35)47(38)54-43-17-10-32(3)26-42(43)51/h10-12,14,17,26,28,30-31,33,36-37,39-41,54H,7-9,13,15-16,18-25,27,29H2,1-6H3,(H,53,57)(H,55,60)
• InChIKey: FJTJQCXFILVDOH-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 149.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.12
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 123998384) is 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate is Cc1ccc(Nc2c(C(=O)NOCCOC(=O)CCC(=O)NCC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)ccc3cncn23)c(F)c1.

What is the InChIKey of 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is FJTJQCXFILVDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68FN5O7/c1-31(2)8-7-9-33(4)39-15-16-40-37-13-11-34-27-36(20-22-49(34,5)41(37)21-23-50(39,40)6)63-46(59)29-53-44(57)18-19-45(58)61-24-25-62-55-48(60)38-14-12-35-28-52-30-56(35)47(38)54-43-17-10-32(3)26-42(43)51/h10-12,14,17,26,28,30-31,33,36-37,39-41,54H,7-9,13,15-16,18-25,27,29H2,1-6H3,(H,53,57)(H,55,60).

What are the key properties of 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 870.12 g/mol, XLogP of 9.58, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carbonyl]amino]oxyethyl 4-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 123998384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).