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

C19H19F7N4O — CID 23645927

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C19H19F7N4O/c1-29-17(18(22,23)19(24,25)26)13-9-30(5-4-15(13)28-29)16(31)8-12(27)7-10-6-11(20)2-3-14(10)21/h2-3,6,12H,4-5,7-9,27H2,1H3/t12-/m1/s1
InChIKeyUZZQTYSAGWOFHA-GFCCVEGCSA-N
MW452.37 g/mol
LogP3.20
Rot. Bonds5

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

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 23645927) has the molecular formula C19H19F7N4O and a molecular weight of 452.37 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID23645927
Molecular FormulaC19H19F7N4O
Molecular Weight452.37 g/mol
Exact Mass452.14
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C19H19F7N4O/c1-29-17(18(22,23)19(24,25)26)13-9-30(5-4-15(13)28-29)16(31)8-12(27)7-10-6-11(20)2-3-14(10)21/h2-3,6,12H,4-5,7-9,27H2,1H3/t12-/m1/s1
InChIKeyUZZQTYSAGWOFHA-GFCCVEGCSA-N
XLogP3.20
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 23645927) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is Cn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is UZZQTYSAGWOFHA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19F7N4O/c1-29-17(18(22,23)19(24,25)26)13-9-30(5-4-15(13)28-29)16(31)8-12(27)7-10-6-11(20)2-3-14(10)21/h2-3,6,12H,4-5,7-9,27H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 452.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 23645927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).