1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine

C20H17F2N5 — CID 166968650

IUPAC1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine
SMILESFC1(F)CC(Nc2nccc3cc(Nc4n[nH]c5ccccc45)ccc23)C1
InChIInChI=1S/C20H17F2N5/c21-20(22)10-14(11-20)25-18-15-6-5-13(9-12(15)7-8-23-18)24-19-16-3-1-2-4-17(16)26-27-19/h1-9,14H,10-11H2,(H,23,25)(H2,24,26,27)
InChIKeyNPRXCLCAGWEELD-UHFFFAOYSA-N
MW365.39 g/mol
LogP5.06
Rot. Bonds4

About 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine

1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine (PubChem CID 166968650) has the molecular formula C20H17F2N5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine
PubChem CID166968650
Molecular FormulaC20H17F2N5
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine
SMILESFC1(F)CC(Nc2nccc3cc(Nc4n[nH]c5ccccc45)ccc23)C1
InChIInChI=1S/C20H17F2N5/c21-20(22)10-14(11-20)25-18-15-6-5-13(9-12(15)7-8-23-18)24-19-16-3-1-2-4-17(16)26-27-19/h1-9,14H,10-11H2,(H,23,25)(H2,24,26,27)
InChIKeyNPRXCLCAGWEELD-UHFFFAOYSA-N
XLogP5.06
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine (CID 166968650) is 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine is FC1(F)CC(Nc2nccc3cc(Nc4n[nH]c5ccccc45)ccc23)C1.
What is the InChIKey of 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine?
The InChIKey is NPRXCLCAGWEELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5/c21-20(22)10-14(11-20)25-18-15-6-5-13(9-12(15)7-8-23-18)24-19-16-3-1-2-4-17(16)26-27-19/h1-9,14H,10-11H2,(H,23,25)(H2,24,26,27).
What are the key properties of 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine?
1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine has a molecular weight of 365.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,3-difluorocyclobutyl)-6-N-(1H-indazol-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 166968650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).