(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide

C33H35ClFN5O3 — CID 137359618

IUPAC(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)N(C(=O)N(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H35ClFN5O3/c1-39(26-11-9-25(34)10-12-26)32(42)40-20-27(43-2)18-30(40)31(41)38-29-17-24(8-13-28(29)35)33(37,15-14-21-6-7-21)23-5-3-4-22(16-23)19-36/h3-5,8-13,16-17,21,27,30H,6-7,14-15,18,20,37H2,1-2H3,(H,38,41)/t27-,30-,33?/m1/s1
InChIKeyFPWZXKOIXOEUQB-QDZZTBPHSA-N
MW604.13 g/mol
LogP6.03
Rot. Bonds9

About (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 137359618) has the molecular formula C33H35ClFN5O3 and a molecular weight of 604.13 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide
PubChem CID137359618
Molecular FormulaC33H35ClFN5O3
Molecular Weight604.13 g/mol
Exact Mass603.24
IUPAC Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)N(C(=O)N(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H35ClFN5O3/c1-39(26-11-9-25(34)10-12-26)32(42)40-20-27(43-2)18-30(40)31(41)38-29-17-24(8-13-28(29)35)33(37,15-14-21-6-7-21)23-5-3-4-22(16-23)19-36/h3-5,8-13,16-17,21,27,30H,6-7,14-15,18,20,37H2,1-2H3,(H,38,41)/t27-,30-,33?/m1/s1
InChIKeyFPWZXKOIXOEUQB-QDZZTBPHSA-N
XLogP6.03
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide (CID 137359618) is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)N(C(=O)N(C)c2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is FPWZXKOIXOEUQB-QDZZTBPHSA-N. The full InChI is InChI=1S/C33H35ClFN5O3/c1-39(26-11-9-25(34)10-12-26)32(42)40-20-27(43-2)18-30(40)31(41)38-29-17-24(8-13-28(29)35)33(37,15-14-21-6-7-21)23-5-3-4-22(16-23)19-36/h3-5,8-13,16-17,21,27,30H,6-7,14-15,18,20,37H2,1-2H3,(H,38,41)/t27-,30-,33?/m1/s1.
What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 604.13 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 137359618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).