methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate

C21H18F2N2O5S — CID 178134422

IUPACmethyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2ccc(F)cc2F)c1C1CC1
InChIInChI=1S/C21H18F2N2O5S/c1-29-18-8-6-14(10-24-18)31(27,28)25-11-16(21(26)30-2)19(12-3-4-12)20(25)15-7-5-13(22)9-17(15)23/h5-12H,3-4H2,1-2H3
InChIKeyIHWSWTGMFIHKON-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.74
Rot. Bonds6

About methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate

methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate (PubChem CID 178134422) has the molecular formula C21H18F2N2O5S and a molecular weight of 448.45 g/mol. Its IUPAC name is methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate
PubChem CID178134422
Molecular FormulaC21H18F2N2O5S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Namemethyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2ccc(F)cc2F)c1C1CC1
InChIInChI=1S/C21H18F2N2O5S/c1-29-18-8-6-14(10-24-18)31(27,28)25-11-16(21(26)30-2)19(12-3-4-12)20(25)15-7-5-13(22)9-17(15)23/h5-12H,3-4H2,1-2H3
InChIKeyIHWSWTGMFIHKON-UHFFFAOYSA-N
XLogP3.74
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate (CID 178134422) is methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate is COC(=O)c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2ccc(F)cc2F)c1C1CC1.
What is the InChIKey of methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate?
The InChIKey is IHWSWTGMFIHKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5S/c1-29-18-8-6-14(10-24-18)31(27,28)25-11-16(21(26)30-2)19(12-3-4-12)20(25)15-7-5-13(22)9-17(15)23/h5-12H,3-4H2,1-2H3.
What are the key properties of methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate?
methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate is sourced from PubChem (CID 178134422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).