(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide

C35H36ClFN6O3 — CID 166835610

About (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide

(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 166835610) has the molecular formula C35H36ClFN6O3 and a molecular weight of 643.16 g/mol. Its IUPAC name is (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide
• PubChem CID: 166835610
• Molecular Formula: C35H36ClFN6O3
• Molecular Weight: 643.16 g/mol
• Exact Mass: 642.25
• IUPAC Name: (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide
• SMILES: CO[C@]1(c2ccccc2)C[C@H](C(=O)Nc2cc(C3(CCC4CC4)N=CC=CN=C3C)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
• InChI: InChI=1S/C35H36ClFN6O3/c1-23-35(16-15-24-9-10-24,40-18-6-17-38-23)26-11-13-28(37)29(19-26)41-32(44)30-20-34(46-2,25-7-4-3-5-8-25)22-43(30)33(45)42-31-14-12-27(36)21-39-31/h3-8,11-14,17-19,21,24,30H,9-10,15-16,20,22H2,1-2H3,(H,41,44)(H,39,42,45)/t30-,34-,35?/m1/s1
• InChIKey: TWPBERXPBXPWBV-WELJHWQCSA-N
• XLogP: 7.11
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.16
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide (CID 166835610) is (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide is CO[C@]1(c2ccccc2)C[C@H](C(=O)Nc2cc(C3(CCC4CC4)N=CC=CN=C3C)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1.

What is the InChIKey of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide?

The InChIKey is TWPBERXPBXPWBV-WELJHWQCSA-N. The full InChI is InChI=1S/C35H36ClFN6O3/c1-23-35(16-15-24-9-10-24,40-18-6-17-38-23)26-11-13-28(37)29(19-26)41-32(44)30-20-34(46-2,25-7-4-3-5-8-25)22-43(30)33(45)42-31-14-12-27(36)21-39-31/h3-8,11-14,17-19,21,24,30H,9-10,15-16,20,22H2,1-2H3,(H,41,44)(H,39,42,45)/t30-,34-,35?/m1/s1.

What are the key properties of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide?

(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 643.16 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 166835610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).