3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol

C29H25F2N5O — CID 44511322

IUPAC3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol
SMILESNC1(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C29H25F2N5O/c30-26(31)27-35-34-24-13-12-22-23(36(24)27)14-21(17-4-2-1-3-5-17)25(33-22)18-6-8-19(9-7-18)28(32)15-29(37,16-28)20-10-11-20/h1-9,12-14,20,26,37H,10-11,15-16,32H2
InChIKeyKCSVSPPGRPELGP-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.64
Rot. Bonds5

About 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol

3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol (PubChem CID 44511322) has the molecular formula C29H25F2N5O and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol
PubChem CID44511322
Molecular FormulaC29H25F2N5O
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol
SMILESNC1(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C29H25F2N5O/c30-26(31)27-35-34-24-13-12-22-23(36(24)27)14-21(17-4-2-1-3-5-17)25(33-22)18-6-8-19(9-7-18)28(32)15-29(37,16-28)20-10-11-20/h1-9,12-14,20,26,37H,10-11,15-16,32H2
InChIKeyKCSVSPPGRPELGP-UHFFFAOYSA-N
XLogP5.64
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol (CID 44511322) is 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol is NC1(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.
What is the InChIKey of 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol?
The InChIKey is KCSVSPPGRPELGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O/c30-26(31)27-35-34-24-13-12-22-23(36(24)27)14-21(17-4-2-1-3-5-17)25(33-22)18-6-8-19(9-7-18)28(32)15-29(37,16-28)20-10-11-20/h1-9,12-14,20,26,37H,10-11,15-16,32H2.
What are the key properties of 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol?
3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol has a molecular weight of 497.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 44511322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).