1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine

C22H19ClF2N6 — CID 146661807

IUPAC1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)C1
InChIInChI=1S/C22H19ClF2N6/c1-30(2)13-10-31(11-13)12-5-21-20(26-8-12)4-3-19(28-21)15-9-27-29-22(15)14-6-16(23)18(25)7-17(14)24/h3-9,13H,10-11H2,1-2H3,(H,27,29)
InChIKeyFXXYIXDCMAACEQ-UHFFFAOYSA-N
MW440.89 g/mol
LogP4.37
Rot. Bonds4

About 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine

1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine (PubChem CID 146661807) has the molecular formula C22H19ClF2N6 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine
PubChem CID146661807
Molecular FormulaC22H19ClF2N6
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)C1
InChIInChI=1S/C22H19ClF2N6/c1-30(2)13-10-31(11-13)12-5-21-20(26-8-12)4-3-19(28-21)15-9-27-29-22(15)14-6-16(23)18(25)7-17(14)24/h3-9,13H,10-11H2,1-2H3,(H,27,29)
InChIKeyFXXYIXDCMAACEQ-UHFFFAOYSA-N
XLogP4.37
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine (CID 146661807) is 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine is CN(C)C1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)C1.
What is the InChIKey of 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine?
The InChIKey is FXXYIXDCMAACEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6/c1-30(2)13-10-31(11-13)12-5-21-20(26-8-12)4-3-19(28-21)15-9-27-29-22(15)14-6-16(23)18(25)7-17(14)24/h3-9,13H,10-11H2,1-2H3,(H,27,29).
What are the key properties of 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine?
1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine has a molecular weight of 440.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 146661807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).