N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide

C45H50Cl2N14O7 — CID 167157821

About N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide

N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide (PubChem CID 167157821) has the molecular formula C45H50Cl2N14O7 and a molecular weight of 969.89 g/mol. Its IUPAC name is N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide
• PubChem CID: 167157821
• Molecular Formula: C45H50Cl2N14O7
• Molecular Weight: 969.89 g/mol
• Exact Mass: 968.34
• IUPAC Name: N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide
• SMILES: COC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC1(O)CC1n1ncc2c(Cl)c(Nc3nc(C4=CC=C(OCC(=O)NC(C)(C)C)C(OC)C4)nn3C)ccc21
• InChI: InChI=1S/C45H50Cl2N14O7/c1-44(2,3)54-36(62)21-67-31-14-8-23(16-33(31)65-6)41-53-43(60(5)58-41)51-29-12-13-30-26(39(29)47)20-49-61(30)35-18-45(35,64)55-37(63)22-68-32-15-9-24(17-34(32)66-7)40-52-42(59(4)57-40)50-28-11-10-27-25(38(28)46)19-48-56-27/h8-15,19-20,33-35,64H,16-18,21-22H2,1-7H3,(H,48,56)(H,54,62)(H,55,63)(H,50,52,57)(H,51,53,58)
• InChIKey: VYRODOWWJMUFBK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 247.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	969.89
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?

The IUPAC name of N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide (CID 167157821) is N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide.

What is the SMILES notation for N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?

The canonical SMILES for N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide is COC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC1(O)CC1n1ncc2c(Cl)c(Nc3nc(C4=CC=C(OCC(=O)NC(C)(C)C)C(OC)C4)nn3C)ccc21.

What is the InChIKey of N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?

The InChIKey is VYRODOWWJMUFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2N14O7/c1-44(2,3)54-36(62)21-67-31-14-8-23(16-33(31)65-6)41-53-43(60(5)58-41)51-29-12-13-30-26(39(29)47)20-49-61(30)35-18-45(35,64)55-37(63)22-68-32-15-9-24(17-34(32)66-7)40-52-42(59(4)57-40)50-28-11-10-27-25(38(28)46)19-48-56-27/h8-15,19-20,33-35,64H,16-18,21-22H2,1-7H3,(H,48,56)(H,54,62)(H,55,63)(H,50,52,57)(H,51,53,58).

What are the key properties of N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide?

N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide has a molecular weight of 969.89 g/mol, XLogP of 5.73, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[[5-[4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxycyclohexa-1,3-dien-1-yl]-2-methyl-1,2,4-triazol-3-yl]amino]-4-chloroindazol-1-yl]-1-hydroxycyclopropyl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxyacetamide is sourced from PubChem (CID 167157821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).