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

C28H24F2N6OS — CID 90113795

IUPAC4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(N5CCC(F)(F)CC5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H24F2N6OS/c1-37-19-16-23-25(32-17-19)24(10-13-31-23)38-20-8-6-18(7-9-20)33-26-21-4-2-3-5-22(21)27(35-34-26)36-14-11-28(29,30)12-15-36/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,33,34)
InChIKeyIUMULMTZMHJGDS-UHFFFAOYSA-N
MW530.60 g/mol
LogP6.71
Rot. Bonds6

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

4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine (PubChem CID 90113795) has the molecular formula C28H24F2N6OS and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
PubChem CID90113795
Molecular FormulaC28H24F2N6OS
Molecular Weight530.60 g/mol
Exact Mass530.17
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(N5CCC(F)(F)CC5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C28H24F2N6OS/c1-37-19-16-23-25(32-17-19)24(10-13-31-23)38-20-8-6-18(7-9-20)33-26-21-4-2-3-5-22(21)27(35-34-26)36-14-11-28(29,30)12-15-36/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,33,34)
InChIKeyIUMULMTZMHJGDS-UHFFFAOYSA-N
XLogP6.71
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine (CID 90113795) is 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine is COc1cnc2c(Sc3ccc(Nc4nnc(N5CCC(F)(F)CC5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
The InChIKey is IUMULMTZMHJGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6OS/c1-37-19-16-23-25(32-17-19)24(10-13-31-23)38-20-8-6-18(7-9-20)33-26-21-4-2-3-5-22(21)27(35-34-26)36-14-11-28(29,30)12-15-36/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,33,34).
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine has a molecular weight of 530.60 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine is sourced from PubChem (CID 90113795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).