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

C28H27ClF4N8O3 — CID 71537820

IUPACtert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1
InChIInChI=1S/C28H27ClF4N8O3/c1-14-6-7-17(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/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42)
InChIKeyLQFGIQXMRCIEBE-UHFFFAOYSA-N
MW635.02 g/mol
LogP8.09
Rot. Bonds6

About 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

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 (PubChem CID 71537820) has the molecular formula C28H27ClF4N8O3 and a molecular weight of 635.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
PubChem CID71537820
Molecular FormulaC28H27ClF4N8O3
Molecular Weight635.02 g/mol
Exact Mass634.18
IUPAC Nametert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1
InChIInChI=1S/C28H27ClF4N8O3/c1-14-6-7-17(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/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42)
InChIKeyLQFGIQXMRCIEBE-UHFFFAOYSA-N
XLogP8.09
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 71537820) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is LQFGIQXMRCIEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF4N8O3/c1-14-6-7-17(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/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42).
What are the key properties of 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?
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 has a molecular weight of 635.02 g/mol, XLogP of 8.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71537820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).