(2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide

C34H36FN5O4 — CID 167135951

IUPAC(2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2cc(C3(CCC4CC4)N[C@@H]4C=C(C#N)C=CC=C43)ccc2F)cc1
InChIInChI=1S/C34H36FN5O4/c1-43-25-11-9-24(10-12-25)37-33(42)40-20-26(44-2)18-31(40)32(41)38-30-17-23(8-13-28(30)35)34(15-14-21-6-7-21)27-5-3-4-22(19-36)16-29(27)39-34/h3-5,8-13,16-17,21,26,29,31,39H,6-7,14-15,18,20H2,1-2H3,(H,37,42)(H,38,41)/t26-,29-,31-,34?/m1/s1
InChIKeyCAXLDHFCZBXEHL-RVIABIKVSA-N
MW597.69 g/mol
LogP5.40
Rot. Bonds9

About (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 167135951) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID167135951
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name(2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2cc(C3(CCC4CC4)N[C@@H]4C=C(C#N)C=CC=C43)ccc2F)cc1
InChIInChI=1S/C34H36FN5O4/c1-43-25-11-9-24(10-12-25)37-33(42)40-20-26(44-2)18-31(40)32(41)38-30-17-23(8-13-28(30)35)34(15-14-21-6-7-21)27-5-3-4-22(19-36)16-29(27)39-34/h3-5,8-13,16-17,21,26,29,31,39H,6-7,14-15,18,20H2,1-2H3,(H,37,42)(H,38,41)/t26-,29-,31-,34?/m1/s1
InChIKeyCAXLDHFCZBXEHL-RVIABIKVSA-N
XLogP5.40
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide (CID 167135951) is (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide is COc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2cc(C3(CCC4CC4)N[C@@H]4C=C(C#N)C=CC=C43)ccc2F)cc1.
What is the InChIKey of (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is CAXLDHFCZBXEHL-RVIABIKVSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-43-25-11-9-24(10-12-25)37-33(42)40-20-26(44-2)18-31(40)32(41)38-30-17-23(8-13-28(30)35)34(15-14-21-6-7-21)27-5-3-4-22(19-36)16-29(27)39-34/h3-5,8-13,16-17,21,26,29,31,39H,6-7,14-15,18,20H2,1-2H3,(H,37,42)(H,38,41)/t26-,29-,31-,34?/m1/s1.
What are the key properties of (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 597.69 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 167135951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).