(1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide

C19H17Cl2F2N5 — CID 166098772

IUPAC(1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide
SMILESCC[C@@H]1c2ccnc(F)c2CC(C)N1/C(=N/c1cc(Cl)c(Cl)cc1F)NC#N
InChIInChI=1S/C19H17Cl2F2N5/c1-3-17-11-4-5-25-18(23)12(11)6-10(2)28(17)19(26-9-24)27-16-8-14(21)13(20)7-15(16)22/h4-5,7-8,10,17H,3,6H2,1-2H3,(H,26,27)/t10?,17-/m1/s1
InChIKeyJOCKOIQNXVAYHS-NPMYUJNRSA-N
MW424.28 g/mol
LogP5.12
Rot. Bonds2

About (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide

(1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide (PubChem CID 166098772) has the molecular formula C19H17Cl2F2N5 and a molecular weight of 424.28 g/mol. Its IUPAC name is (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide.

Molecular Properties

Compound Name(1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide
PubChem CID166098772
Molecular FormulaC19H17Cl2F2N5
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name(1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide
SMILESCC[C@@H]1c2ccnc(F)c2CC(C)N1/C(=N/c1cc(Cl)c(Cl)cc1F)NC#N
InChIInChI=1S/C19H17Cl2F2N5/c1-3-17-11-4-5-25-18(23)12(11)6-10(2)28(17)19(26-9-24)27-16-8-14(21)13(20)7-15(16)22/h4-5,7-8,10,17H,3,6H2,1-2H3,(H,26,27)/t10?,17-/m1/s1
InChIKeyJOCKOIQNXVAYHS-NPMYUJNRSA-N
XLogP5.12
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide?
The IUPAC name of (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide (CID 166098772) is (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide.
What is the SMILES notation for (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide?
The canonical SMILES for (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide is CC[C@@H]1c2ccnc(F)c2CC(C)N1/C(=N/c1cc(Cl)c(Cl)cc1F)NC#N.
What is the InChIKey of (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide?
The InChIKey is JOCKOIQNXVAYHS-NPMYUJNRSA-N. The full InChI is InChI=1S/C19H17Cl2F2N5/c1-3-17-11-4-5-25-18(23)12(11)6-10(2)28(17)19(26-9-24)27-16-8-14(21)13(20)7-15(16)22/h4-5,7-8,10,17H,3,6H2,1-2H3,(H,26,27)/t10?,17-/m1/s1.
What are the key properties of (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide?
(1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide has a molecular weight of 424.28 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-cyano-N'-(4,5-dichloro-2-fluorophenyl)-1-ethyl-5-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carboximidamide is sourced from PubChem (CID 166098772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).