N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide

C47H60FN11O4 — CID 137078679

About N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide

N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide (PubChem CID 137078679) has the molecular formula C47H60FN11O4 and a molecular weight of 862.07 g/mol. Its IUPAC name is N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide
• PubChem CID: 137078679
• Molecular Formula: C47H60FN11O4
• Molecular Weight: 862.07 g/mol
• Exact Mass: 861.48
• IUPAC Name: N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide
• SMILES: CCNCc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NC(C)C(=O)NCC(C)(C)C/N=C2/NC(c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)=CCC2N)cc1
• InChI: InChI=1S/C47H60FN11O4/c1-10-50-23-38-57-58-42(33-21-32(26(2)3)36(60)22-37(33)61)59(38)31-17-13-29(14-18-31)44(63)53-27(4)43(62)52-25-47(8,9)24-51-41-34(49)19-20-35(54-41)40-39(28-11-15-30(48)16-12-28)55-45(56-40)46(5,6)7/h11-18,20-22,26-27,34,50,60-61H,10,19,23-25,49H2,1-9H3,(H,51,54)(H,52,62)(H,53,63)(H,55,56)
• InChIKey: ZERPXNIIMLNTQI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 220.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	862.07
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide?

The IUPAC name of N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide (CID 137078679) is N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide.

What is the SMILES notation for N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide?

The canonical SMILES for N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide is CCNCc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NC(C)C(=O)NCC(C)(C)C/N=C2/NC(c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)=CCC2N)cc1.

What is the InChIKey of N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide?

The InChIKey is ZERPXNIIMLNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60FN11O4/c1-10-50-23-38-57-58-42(33-21-32(26(2)3)36(60)22-37(33)61)59(38)31-17-13-29(14-18-31)44(63)53-27(4)43(62)52-25-47(8,9)24-51-41-34(49)19-20-35(54-41)40-39(28-11-15-30(48)16-12-28)55-45(56-40)46(5,6)7/h11-18,20-22,26-27,34,50,60-61H,10,19,23-25,49H2,1-9H3,(H,51,54)(H,52,62)(H,53,63)(H,55,56).

What are the key properties of N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide?

N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 862.07 g/mol, XLogP of 6.43, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[[3-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3,4-dihydro-1H-pyridin-2-ylidene]amino]-2,2-dimethylpropyl]amino]-1-oxopropan-2-yl]-4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylaminomethyl)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 137078679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).