(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide

C35H34ClFN6O2 — CID 163525074

About (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 163525074) has the molecular formula C35H34ClFN6O2 and a molecular weight of 625.15 g/mol. Its IUPAC name is (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide
• PubChem CID: 163525074
• Molecular Formula: C35H34ClFN6O2
• Molecular Weight: 625.15 g/mol
• Exact Mass: 624.24
• IUPAC Name: (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide
• SMILES: O=C(Nc1cc(C2(CCC3CC3)NC3C=CN=CC=C32)ccc1F)[C@H]1C[C@H](c2ccccc2)CN1C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C35H34ClFN6O2/c36-26-9-11-32(39-20-26)41-34(45)43-21-24(23-4-2-1-3-5-23)18-31(43)33(44)40-30-19-25(8-10-28(30)37)35(15-12-22-6-7-22)27-13-16-38-17-14-29(27)42-35/h1-5,8-11,13-14,16-17,19-20,22,24,29,31,42H,6-7,12,15,18,21H2,(H,40,44)(H,39,41,45)/t24-,29?,31+,35?/m0/s1
• InChIKey: DOBCNPVKRZLETH-DTKNUIJHSA-N
• XLogP: 6.78
• TPSA: 98.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.15
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide (CID 163525074) is (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide is O=C(Nc1cc(C2(CCC3CC3)NC3C=CN=CC=C32)ccc1F)[C@H]1C[C@H](c2ccccc2)CN1C(=O)Nc1ccc(Cl)cn1.

What is the InChIKey of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide?

The InChIKey is DOBCNPVKRZLETH-DTKNUIJHSA-N. The full InChI is InChI=1S/C35H34ClFN6O2/c36-26-9-11-32(39-20-26)41-34(45)43-21-24(23-4-2-1-3-5-23)18-31(43)33(44)40-30-19-25(8-10-28(30)37)35(15-12-22-6-7-22)27-13-16-38-17-14-29(27)42-35/h1-5,8-11,13-14,16-17,19-20,22,24,29,31,42H,6-7,12,15,18,21H2,(H,40,44)(H,39,41,45)/t24-,29?,31+,35?/m0/s1.

What are the key properties of (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide?

(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 625.15 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 163525074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).