N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide

C16H10F3N5O — CID 50923582

IUPACN-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cncc3F)c2c1
InChIInChI=1S/C16H10F3N5O/c17-10-6-23-14(13-11(18)4-22-5-12(13)19)9-3-7(1-2-8(9)10)15(25)24-16(20)21/h1-6H,(H4,20,21,24,25)
InChIKeyPQFJGRYHVVMYIW-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.13
Rot. Bonds2

About N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide

N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide (PubChem CID 50923582) has the molecular formula C16H10F3N5O and a molecular weight of 345.28 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide
PubChem CID50923582
Molecular FormulaC16H10F3N5O
Molecular Weight345.28 g/mol
Exact Mass345.08
IUPAC NameN-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cncc3F)c2c1
InChIInChI=1S/C16H10F3N5O/c17-10-6-23-14(13-11(18)4-22-5-12(13)19)9-3-7(1-2-8(9)10)15(25)24-16(20)21/h1-6H,(H4,20,21,24,25)
InChIKeyPQFJGRYHVVMYIW-UHFFFAOYSA-N
XLogP2.13
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide (CID 50923582) is N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cncc3F)c2c1.
What is the InChIKey of N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide?
The InChIKey is PQFJGRYHVVMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O/c17-10-6-23-14(13-11(18)4-22-5-12(13)19)9-3-7(1-2-8(9)10)15(25)24-16(20)21/h1-6H,(H4,20,21,24,25).
What are the key properties of N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide?
N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide has a molecular weight of 345.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(3,5-difluoro-4-pyridinyl)-4-fluoroisoquinoline-7-carboxamide is sourced from PubChem (CID 50923582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).