(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide

C41H41Cl2FN8O4 — CID 166835604

About (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide

(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 166835604) has the molecular formula C41H41Cl2FN8O4 and a molecular weight of 799.74 g/mol. Its IUPAC name is (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide
• PubChem CID: 166835604
• Molecular Formula: C41H41Cl2FN8O4
• Molecular Weight: 799.74 g/mol
• Exact Mass: 798.26
• IUPAC Name: (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide
• SMILES: CC1C=CC=CC1[C@@]1(O)C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NC(=O)Nc3ccc(Cl)cn3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
• InChI: InChI=1S/C41H41Cl2FN8O4/c1-25-6-2-3-7-30(25)40(56)21-33(52(24-40)39(55)50-36-16-13-29(43)23-47-36)37(53)48-32-20-27(11-14-31(32)44)41(18-17-26-9-10-26,34-8-4-5-19-45-34)51-38(54)49-35-15-12-28(42)22-46-35/h2-8,11-16,19-20,22-23,25-26,30,33,56H,9-10,17-18,21,24H2,1H3,(H,48,53)(H,47,50,55)(H2,46,49,51,54)/t25?,30?,33-,40-,41?/m1/s1
• InChIKey: FEVOISNENCAELP-QYXNQEBPSA-N
• XLogP: 7.93
• TPSA: 161.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.74
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide (CID 166835604) is (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide is CC1C=CC=CC1[C@@]1(O)C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NC(=O)Nc3ccc(Cl)cn3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1.

What is the InChIKey of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide?

The InChIKey is FEVOISNENCAELP-QYXNQEBPSA-N. The full InChI is InChI=1S/C41H41Cl2FN8O4/c1-25-6-2-3-7-30(25)40(56)21-33(52(24-40)39(55)50-36-16-13-29(43)23-47-36)37(53)48-32-20-27(11-14-31(32)44)41(18-17-26-9-10-26,34-8-4-5-19-45-34)51-38(54)49-35-15-12-28(42)22-46-35/h2-8,11-16,19-20,22-23,25-26,30,33,56H,9-10,17-18,21,24H2,1H3,(H,48,53)(H,47,50,55)(H2,46,49,51,54)/t25?,30?,33-,40-,41?/m1/s1.

What are the key properties of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide?

(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 799.74 g/mol, XLogP of 7.93, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 166835604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).