2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide

C34H29F3N6O3 — CID 144779680

About 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide

2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide (PubChem CID 144779680) has the molecular formula C34H29F3N6O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide
• PubChem CID: 144779680
• Molecular Formula: C34H29F3N6O3
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.23
• IUPAC Name: 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)/C=C1/CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(C#N)c1
• InChI: InChI=1S/C34H29F3N6O3/c1-21-4-2-3-5-28(21)32(33(46)41-25-8-11-34(36,37)12-9-25)43(27-15-23(20-39)14-24(35)17-27)31(45)18-26-6-7-30(44)42(26)29-16-22(19-38)10-13-40-29/h2-5,10,13-18,25,32H,6-9,11-12H2,1H3,(H,41,46)/b26-18-
• InChIKey: PVRGPLUSDMVQJT-ITYLOYPMSA-N
• XLogP: 5.75
• TPSA: 130.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide?

The IUPAC name of 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide (CID 144779680) is 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide?

The canonical SMILES for 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)/C=C1/CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(C#N)c1.

What is the InChIKey of 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide?

The InChIKey is PVRGPLUSDMVQJT-ITYLOYPMSA-N. The full InChI is InChI=1S/C34H29F3N6O3/c1-21-4-2-3-5-28(21)32(33(46)41-25-8-11-34(36,37)12-9-25)43(27-15-23(20-39)14-24(35)17-27)31(45)18-26-6-7-30(44)42(26)29-16-22(19-38)10-13-40-29/h2-5,10,13-18,25,32H,6-9,11-12H2,1H3,(H,41,46)/b26-18-.

What are the key properties of 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide?

2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide has a molecular weight of 626.64 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyano-N-[(2Z)-2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-ylidene]acetyl]-5-fluoroanilino)-N-(4,4-difluorocyclohexyl)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 144779680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).