ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate

C29H29F2N3O5 — CID 118651510

IUPACethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H29F2N3O5/c1-5-37-27(35)25-21(15-32)22(17-34(25)19-13-14-33(16-19)28(36)39-29(2,3)4)18-9-11-20(12-10-18)38-26-23(30)7-6-8-24(26)31/h6-12,17,19H,5,13-14,16H2,1-4H3/t19-/m1/s1
InChIKeyPAHBGUDPESSLJV-LJQANCHMSA-N
MW537.56 g/mol
LogP6.46
Rot. Bonds6

About ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate

ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate (PubChem CID 118651510) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate
PubChem CID118651510
Molecular FormulaC29H29F2N3O5
Molecular Weight537.56 g/mol
Exact Mass537.21
IUPAC Nameethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H29F2N3O5/c1-5-37-27(35)25-21(15-32)22(17-34(25)19-13-14-33(16-19)28(36)39-29(2,3)4)18-9-11-20(12-10-18)38-26-23(30)7-6-8-24(26)31/h6-12,17,19H,5,13-14,16H2,1-4H3/t19-/m1/s1
InChIKeyPAHBGUDPESSLJV-LJQANCHMSA-N
XLogP6.46
TPSA93.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate (CID 118651510) is ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate is CCOC(=O)c1c(C#N)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate?
The InChIKey is PAHBGUDPESSLJV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-5-37-27(35)25-21(15-32)22(17-34(25)19-13-14-33(16-19)28(36)39-29(2,3)4)18-9-11-20(12-10-18)38-26-23(30)7-6-8-24(26)31/h6-12,17,19H,5,13-14,16H2,1-4H3/t19-/m1/s1.
What are the key properties of ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate?
ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate has a molecular weight of 537.56 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 118651510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).