N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide

C22H22F2N4O — CID 90378356

IUPACN-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide
SMILES[H]/N=C/C1=C(N)CCC(N(C(=O)c2ccc(-c3c(F)cncc3F)cc2)C2CC2)C1
InChIInChI=1S/C22H22F2N4O/c23-18-11-27-12-19(24)21(18)13-1-3-14(4-2-13)22(29)28(16-5-6-16)17-7-8-20(26)15(9-17)10-25/h1-4,10-12,16-17,25H,5-9,26H2/b25-10+
InChIKeyACHBSQWPIKQILD-KIBLKLHPSA-N
MW396.44 g/mol
LogP4.05
Rot. Bonds5

About N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide

N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide (PubChem CID 90378356) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide
PubChem CID90378356
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC NameN-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide
SMILES[H]/N=C/C1=C(N)CCC(N(C(=O)c2ccc(-c3c(F)cncc3F)cc2)C2CC2)C1
InChIInChI=1S/C22H22F2N4O/c23-18-11-27-12-19(24)21(18)13-1-3-14(4-2-13)22(29)28(16-5-6-16)17-7-8-20(26)15(9-17)10-25/h1-4,10-12,16-17,25H,5-9,26H2/b25-10+
InChIKeyACHBSQWPIKQILD-KIBLKLHPSA-N
XLogP4.05
TPSA83.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide?
The IUPAC name of N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide (CID 90378356) is N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide.
What is the SMILES notation for N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide?
The canonical SMILES for N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide is [H]/N=C/C1=C(N)CCC(N(C(=O)c2ccc(-c3c(F)cncc3F)cc2)C2CC2)C1.
What is the InChIKey of N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide?
The InChIKey is ACHBSQWPIKQILD-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H22F2N4O/c23-18-11-27-12-19(24)21(18)13-1-3-14(4-2-13)22(29)28(16-5-6-16)17-7-8-20(26)15(9-17)10-25/h1-4,10-12,16-17,25H,5-9,26H2/b25-10+.
What are the key properties of N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide?
N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide has a molecular weight of 396.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-N-cyclopropyl-4-(3,5-difluoro-4-pyridinyl)benzamide is sourced from PubChem (CID 90378356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).