6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

C22H19ClF5N5O4 — CID 147665817

About 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 147665817) has the molecular formula C22H19ClF5N5O4 and a molecular weight of 547.87 g/mol. Its IUPAC name is 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 147665817
• Molecular Formula: C22H19ClF5N5O4
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.10
• IUPAC Name: 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1c(NC(=O)C(C=C(N)C(F)(F)F)=Nc2ncccc2Cl)c(C(=O)NC(C)C)cc2c1OC(F)(F)O2
• InChI: InChI=1S/C22H19ClF5N5O4/c1-9(2)31-19(34)11-7-14-17(37-22(27,28)36-14)10(3)16(11)33-20(35)13(8-15(29)21(24,25)26)32-18-12(23)5-4-6-30-18/h4-9H,29H2,1-3H3,(H,31,34)(H,33,35)
• InChIKey: REMDFVZQVOTYGS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 127.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 147665817) is 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is Cc1c(NC(=O)C(C=C(N)C(F)(F)F)=Nc2ncccc2Cl)c(C(=O)NC(C)C)cc2c1OC(F)(F)O2.

What is the InChIKey of 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

The InChIKey is REMDFVZQVOTYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5N5O4/c1-9(2)31-19(34)11-7-14-17(37-22(27,28)36-14)10(3)16(11)33-20(35)13(8-15(29)21(24,25)26)32-18-12(23)5-4-6-30-18/h4-9H,29H2,1-3H3,(H,31,34)(H,33,35).

What are the key properties of 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?

6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 547.87 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 147665817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).