N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine

C25H18F3N5O2S — CID 90113863

IUPACN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(OCC(F)(F)F)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C25H18F3N5O2S/c1-34-16-12-20-22(30-13-16)21(10-11-29-20)36-17-8-6-15(7-9-17)31-23-18-4-2-3-5-19(18)24(33-32-23)35-14-25(26,27)28/h2-13H,14H2,1H3,(H,31,32)
InChIKeyHAZFHIXOXQAUHL-UHFFFAOYSA-N
MW509.51 g/mol
LogP6.42
Rot. Bonds7

About N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine

N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine (PubChem CID 90113863) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine
PubChem CID90113863
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC NameN-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(OCC(F)(F)F)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C25H18F3N5O2S/c1-34-16-12-20-22(30-13-16)21(10-11-29-20)36-17-8-6-15(7-9-17)31-23-18-4-2-3-5-19(18)24(33-32-23)35-14-25(26,27)28/h2-13H,14H2,1H3,(H,31,32)
InChIKeyHAZFHIXOXQAUHL-UHFFFAOYSA-N
XLogP6.42
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine?
The IUPAC name of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine (CID 90113863) is N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine.
What is the SMILES notation for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine?
The canonical SMILES for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine is COc1cnc2c(Sc3ccc(Nc4nnc(OCC(F)(F)F)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine?
The InChIKey is HAZFHIXOXQAUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c1-34-16-12-20-22(30-13-16)21(10-11-29-20)36-17-8-6-15(7-9-17)31-23-18-4-2-3-5-19(18)24(33-32-23)35-14-25(26,27)28/h2-13H,14H2,1H3,(H,31,32).
What are the key properties of N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine?
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine has a molecular weight of 509.51 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine is sourced from PubChem (CID 90113863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).