methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate

C30H26ClF2N3O4 — CID 71266077

IUPACmethyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3F)cc2)CC1
InChIInChI=1S/C30H26ClF2N3O4/c1-17(20-6-4-5-7-24(20)31)40-29(38)35-27-23(16-34-36(27)2)22-15-25(32)21(14-26(22)33)18-8-10-19(11-9-18)30(12-13-30)28(37)39-3/h4-11,14-17H,12-13H2,1-3H3,(H,35,38)/t17-/m1/s1
InChIKeyOAXGOWSDLGEFIS-QGZVFWFLSA-N
MW566.00 g/mol
LogP7.20
Rot. Bonds7

About methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71266077) has the molecular formula C30H26ClF2N3O4 and a molecular weight of 566.00 g/mol. Its IUPAC name is methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71266077
Molecular FormulaC30H26ClF2N3O4
Molecular Weight566.00 g/mol
Exact Mass565.16
IUPAC Namemethyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3F)cc2)CC1
InChIInChI=1S/C30H26ClF2N3O4/c1-17(20-6-4-5-7-24(20)31)40-29(38)35-27-23(16-34-36(27)2)22-15-25(32)21(14-26(22)33)18-8-10-19(11-9-18)30(12-13-30)28(37)39-3/h4-11,14-17H,12-13H2,1-3H3,(H,35,38)/t17-/m1/s1
InChIKeyOAXGOWSDLGEFIS-QGZVFWFLSA-N
XLogP7.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate (CID 71266077) is methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3F)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is OAXGOWSDLGEFIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H26ClF2N3O4/c1-17(20-6-4-5-7-24(20)31)40-29(38)35-27-23(16-34-36(27)2)22-15-25(32)21(14-26(22)33)18-8-10-19(11-9-18)30(12-13-30)28(37)39-3/h4-11,14-17H,12-13H2,1-3H3,(H,35,38)/t17-/m1/s1.
What are the key properties of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 566.00 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71266077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).