1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide

C16H10ClF2N5O — CID 50923721

IUPAC1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ncc(F)cc3Cl)c2c1
InChIInChI=1S/C16H10ClF2N5O/c17-11-4-8(18)5-22-14(11)13-10-3-7(15(25)24-16(20)21)1-2-9(10)12(19)6-23-13/h1-6H,(H4,20,21,24,25)
InChIKeySDGMYMHDNSKACE-UHFFFAOYSA-N
MW361.74 g/mol
LogP2.64
Rot. Bonds2

About 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide

1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (PubChem CID 50923721) has the molecular formula C16H10ClF2N5O and a molecular weight of 361.74 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
PubChem CID50923721
Molecular FormulaC16H10ClF2N5O
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ncc(F)cc3Cl)c2c1
InChIInChI=1S/C16H10ClF2N5O/c17-11-4-8(18)5-22-14(11)13-10-3-7(15(25)24-16(20)21)1-2-9(10)12(19)6-23-13/h1-6H,(H4,20,21,24,25)
InChIKeySDGMYMHDNSKACE-UHFFFAOYSA-N
XLogP2.64
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.64
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 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The IUPAC name of 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (CID 50923721) is 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.
What is the SMILES notation for 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The canonical SMILES for 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2c(F)cnc(-c3ncc(F)cc3Cl)c2c1.
What is the InChIKey of 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The InChIKey is SDGMYMHDNSKACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N5O/c17-11-4-8(18)5-22-14(11)13-10-3-7(15(25)24-16(20)21)1-2-9(10)12(19)6-23-13/h1-6H,(H4,20,21,24,25).
What are the key properties of 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide has a molecular weight of 361.74 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is sourced from PubChem (CID 50923721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).