[5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate

C22H18Cl2F3N5O3 — CID 68899523

IUPAC[5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate
SMILESNC1CCN(c2nc(C(=O)NCc3cc(Cl)cc(Cl)c3)c(OC(=O)C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C22H18Cl2F3N5O3/c23-12-6-11(7-13(24)8-12)9-30-20(33)17-18(35-21(34)22(25,26)27)16-15(2-1-4-29-16)19(31-17)32-5-3-14(28)10-32/h1-2,4,6-8,14H,3,5,9-10,28H2,(H,30,33)
InChIKeyQPQCLNIADDDXTM-UHFFFAOYSA-N
MW528.32 g/mol
LogP3.87
Rot. Bonds5

About [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate

[5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate (PubChem CID 68899523) has the molecular formula C22H18Cl2F3N5O3 and a molecular weight of 528.32 g/mol. Its IUPAC name is [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate
PubChem CID68899523
Molecular FormulaC22H18Cl2F3N5O3
Molecular Weight528.32 g/mol
Exact Mass527.07
IUPAC Name[5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate
SMILESNC1CCN(c2nc(C(=O)NCc3cc(Cl)cc(Cl)c3)c(OC(=O)C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C22H18Cl2F3N5O3/c23-12-6-11(7-13(24)8-12)9-30-20(33)17-18(35-21(34)22(25,26)27)16-15(2-1-4-29-16)19(31-17)32-5-3-14(28)10-32/h1-2,4,6-8,14H,3,5,9-10,28H2,(H,30,33)
InChIKeyQPQCLNIADDDXTM-UHFFFAOYSA-N
XLogP3.87
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate (CID 68899523) is [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate is NC1CCN(c2nc(C(=O)NCc3cc(Cl)cc(Cl)c3)c(OC(=O)C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate?
The InChIKey is QPQCLNIADDDXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N5O3/c23-12-6-11(7-13(24)8-12)9-30-20(33)17-18(35-21(34)22(25,26)27)16-15(2-1-4-29-16)19(31-17)32-5-3-14(28)10-32/h1-2,4,6-8,14H,3,5,9-10,28H2,(H,30,33).
What are the key properties of [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate?
[5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 528.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopyrrolidin-1-yl)-7-[(3,5-dichlorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68899523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).