2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

C43H45ClF3N13 — CID 159034346

IUPAC2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
SMILESCC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(/C=C(\F)CN5CCCC5)c4)cc3n2)c1.FC(F)(CN1CCCC1)Cn1cc(-c2cnc3ccc(Cl)nc3c2)cn1
InChIInChI=1S/C25H27FN8.C18H18ClF2N5/c1-17(2)18-10-25(32-28-12-18)31-24-6-5-22-23(30-24)9-19(11-27-22)20-13-29-34(14-20)16-21(26)15-33-7-3-4-8-33;19-17-4-3-15-16(24-17)7-13(8-22-15)14-9-23-26(10-14)12-18(20,21)11-25-5-1-2-6-25/h5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3,(H,30,31,32);3-4,7-10H,1-2,5-6,11-12H2/b21-16-;
InChIKeyJVGRXWOKRNAFCX-PLMZOXRSSA-N
MW836.37 g/mol
LogP8.89
Rot. Bonds12

About 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (PubChem CID 159034346) has the molecular formula C43H45ClF3N13 and a molecular weight of 836.37 g/mol. Its IUPAC name is 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

Compound Name2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
PubChem CID159034346
Molecular FormulaC43H45ClF3N13
Molecular Weight836.37 g/mol
Exact Mass835.36
IUPAC Name2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
SMILESCC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(/C=C(\F)CN5CCCC5)c4)cc3n2)c1.FC(F)(CN1CCCC1)Cn1cc(-c2cnc3ccc(Cl)nc3c2)cn1
InChIInChI=1S/C25H27FN8.C18H18ClF2N5/c1-17(2)18-10-25(32-28-12-18)31-24-6-5-22-23(30-24)9-19(11-27-22)20-13-29-34(14-20)16-21(26)15-33-7-3-4-8-33;19-17-4-3-15-16(24-17)7-13(8-22-15)14-9-23-26(10-14)12-18(20,21)11-25-5-1-2-6-25/h5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3,(H,30,31,32);3-4,7-10H,1-2,5-6,11-12H2/b21-16-;
InChIKeyJVGRXWOKRNAFCX-PLMZOXRSSA-N
XLogP8.89
TPSA131.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.37
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine with MolForge

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Related Compounds

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4-[(11S)-11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
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US11420970, Example 222
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CID 90288511

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The IUPAC name of 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (CID 159034346) is 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.
What is the SMILES notation for 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The canonical SMILES for 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is CC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(/C=C(\F)CN5CCCC5)c4)cc3n2)c1.FC(F)(CN1CCCC1)Cn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.
What is the InChIKey of 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The InChIKey is JVGRXWOKRNAFCX-PLMZOXRSSA-N. The full InChI is InChI=1S/C25H27FN8.C18H18ClF2N5/c1-17(2)18-10-25(32-28-12-18)31-24-6-5-22-23(30-24)9-19(11-27-22)20-13-29-34(14-20)16-21(26)15-33-7-3-4-8-33;19-17-4-3-15-16(24-17)7-13(8-22-15)14-9-23-26(10-14)12-18(20,21)11-25-5-1-2-6-25/h5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3,(H,30,31,32);3-4,7-10H,1-2,5-6,11-12H2/b21-16-;.
What are the key properties of 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine has a molecular weight of 836.37 g/mol, XLogP of 8.89, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[1-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-[(Z)-2-fluoro-3-pyrrolidin-1-ylprop-1-enyl]pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 159034346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).