(Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide

C24H28F2N6O — CID 139360839

About (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide

(Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide (PubChem CID 139360839) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide.

Molecular Properties

• Compound Name: (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide
• PubChem CID: 139360839
• Molecular Formula: C24H28F2N6O
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide
• SMILES: C=N/C(C)=C\C(=N/CC1CC1)C(=O)Nc1cccc(C2(Cc3nncn3C)CC(F)(F)C2)c1
• InChI: InChI=1S/C24H28F2N6O/c1-16(27-2)9-20(28-12-17-7-8-17)22(33)30-19-6-4-5-18(10-19)23(13-24(25,26)14-23)11-21-31-29-15-32(21)3/h4-6,9-10,15,17H,2,7-8,11-14H2,1,3H3,(H,30,33)/b16-9-,28-20+
• InChIKey: CRLDGCZTNWXFFQ-BLZYGMMZSA-N
• XLogP: 4.12
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide?

The IUPAC name of (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide (CID 139360839) is (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide.

What is the SMILES notation for (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide?

The canonical SMILES for (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide is C=N/C(C)=C\C(=N/CC1CC1)C(=O)Nc1cccc(C2(Cc3nncn3C)CC(F)(F)C2)c1.

What is the InChIKey of (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide?

The InChIKey is CRLDGCZTNWXFFQ-BLZYGMMZSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-16(27-2)9-20(28-12-17-7-8-17)22(33)30-19-6-4-5-18(10-19)23(13-24(25,26)14-23)11-21-31-29-15-32(21)3/h4-6,9-10,15,17H,2,7-8,11-14H2,1,3H3,(H,30,33)/b16-9-,28-20+.

What are the key properties of (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide?

(Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide has a molecular weight of 454.53 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide is sourced from PubChem (CID 139360839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).