(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C18H17F7N4O — CID 23645925

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C18H17F7N4O/c19-10-1-2-13(20)9(5-10)6-11(26)7-15(30)29-4-3-14-12(8-29)16(28-27-14)17(21,22)18(23,24)25/h1-2,5,11H,3-4,6-8,26H2,(H,27,28)/t11-/m1/s1
InChIKeyVLKUCSKVQBSYBF-LLVKDONJSA-N
MW438.35 g/mol
LogP3.19
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 23645925) has the molecular formula C18H17F7N4O and a molecular weight of 438.35 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID23645925
Molecular FormulaC18H17F7N4O
Molecular Weight438.35 g/mol
Exact Mass438.13
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C18H17F7N4O/c19-10-1-2-13(20)9(5-10)6-11(26)7-15(30)29-4-3-14-12(8-29)16(28-27-14)17(21,22)18(23,24)25/h1-2,5,11H,3-4,6-8,26H2,(H,27,28)/t11-/m1/s1
InChIKeyVLKUCSKVQBSYBF-LLVKDONJSA-N
XLogP3.19
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 23645925) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is VLKUCSKVQBSYBF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F7N4O/c19-10-1-2-13(20)9(5-10)6-11(26)7-15(30)29-4-3-14-12(8-29)16(28-27-14)17(21,22)18(23,24)25/h1-2,5,11H,3-4,6-8,26H2,(H,27,28)/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 438.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 23645925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).