bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride

C57H59Cl3F8N16O7 — CID 159029935

About bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride

bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride (PubChem CID 159029935) has the molecular formula C57H59Cl3F8N16O7 and a molecular weight of 1338.55 g/mol. Its IUPAC name is bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride.

Molecular Properties

• Compound Name: bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride
• PubChem CID: 159029935
• Molecular Formula: C57H59Cl3F8N16O7
• Molecular Weight: 1338.55 g/mol
• Exact Mass: 1336.37
• IUPAC Name: bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride
• SMILES: CO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.Cl
• InChI: InChI=1S/2C28H27ClF4N8O3.CH4O.ClH/c2*1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-2;/h2*6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);2H,1H3;1H
• InChIKey: DTVKAMCKGNWJEB-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 294.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1338.55
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride?

The IUPAC name of bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride (CID 159029935) is bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride.

What is the SMILES notation for bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride?

The canonical SMILES for bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride is CO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.Cl.

What is the InChIKey of bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride?

The InChIKey is DTVKAMCKGNWJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27ClF4N8O3.CH4O.ClH/c2*1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-2;/h2*6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);2H,1H3;1H.

What are the key properties of bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride?

bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride has a molecular weight of 1338.55 g/mol, XLogP of 16.21, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate);methanol;hydrochloride is sourced from PubChem (CID 159029935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).