methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C18H16F3N3O3 — CID 168549671

IUPACmethyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OCC2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3/c1-26-17(25)16-15(23)11(7-22)8-24(16)13-4-12(18(19,20)21)5-14(6-13)27-9-10-2-3-10/h4-6,8,10H,2-3,9,23H2,1H3
InChIKeyDLBHWXWROGBHQX-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168549671) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168549671
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OCC2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3/c1-26-17(25)16-15(23)11(7-22)8-24(16)13-4-12(18(19,20)21)5-14(6-13)27-9-10-2-3-10/h4-6,8,10H,2-3,9,23H2,1H3
InChIKeyDLBHWXWROGBHQX-UHFFFAOYSA-N
XLogP3.53
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548447
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549997
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547682
methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547122
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549842
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 168549671) is methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(OCC2CC2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is DLBHWXWROGBHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-26-17(25)16-15(23)11(7-22)8-24(16)13-4-12(18(19,20)21)5-14(6-13)27-9-10-2-3-10/h4-6,8,10H,2-3,9,23H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 379.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).