4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C42H39Cl2F3N14O4 — CID 139365582

About 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139365582) has the molecular formula C42H39Cl2F3N14O4 and a molecular weight of 931.77 g/mol. Its IUPAC name is 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 139365582
• Molecular Formula: C42H39Cl2F3N14O4
• Molecular Weight: 931.77 g/mol
• Exact Mass: 930.26
• IUPAC Name: 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCN4C(=O)C4=CC=C(c5nc(Nc6ccc7[nH]ncc7c6Cl)n(C)n5)CC4OC)c3Cl)n(C)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C42H39Cl2F3N14O4/c1-58-40(51-28-12-11-27-25(34(28)43)18-49-55-27)54-37(57-58)22-8-10-24(32(17-22)65-4)39(63)60-15-5-6-33(60)61-30-14-13-29(35(44)26(30)19-50-61)52-41-53-36(56-59(41)2)21-7-9-23(31(16-21)64-3)38(62)48-20-42(45,46)47/h7-14,16,18-19,32-33H,5-6,15,17,20H2,1-4H3,(H,48,62)(H,49,55)(H,51,54,57)(H,52,53,56)
• InChIKey: PLIBJMAQKIPSBK-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 199.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.77
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 139365582) is 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCN4C(=O)C4=CC=C(c5nc(Nc6ccc7[nH]ncc7c6Cl)n(C)n5)CC4OC)c3Cl)n(C)n2)ccc1C(=O)NCC(F)(F)F.

What is the InChIKey of 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is PLIBJMAQKIPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39Cl2F3N14O4/c1-58-40(51-28-12-11-27-25(34(28)43)18-49-55-27)54-37(57-58)22-8-10-24(32(17-22)65-4)39(63)60-15-5-6-33(60)61-30-14-13-29(35(44)26(30)19-50-61)52-41-53-36(56-59(41)2)21-7-9-23(31(16-21)64-3)38(62)48-20-42(45,46)47/h7-14,16,18-19,32-33H,5-6,15,17,20H2,1-4H3,(H,48,62)(H,49,55)(H,51,54,57)(H,52,53,56).

What are the key properties of 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 931.77 g/mol, XLogP of 7.48, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-chloro-1-[1-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-diene-1-carbonyl]pyrrolidin-2-yl]indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139365582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).