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

C17H20F2N4O — CID 23645917

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one
SMILESCc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C17H20F2N4O/c1-10-14-9-23(5-4-16(14)22-21-10)17(24)8-13(20)7-11-6-12(18)2-3-15(11)19/h2-3,6,13H,4-5,7-9,20H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyZYRUBMCAAIDPFJ-CYBMUJFWSA-N
MW334.37 g/mol
LogP1.84
Rot. Bonds4

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

(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one (PubChem CID 23645917) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one
PubChem CID23645917
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one
SMILESCc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C17H20F2N4O/c1-10-14-9-23(5-4-16(14)22-21-10)17(24)8-13(20)7-11-6-12(18)2-3-15(11)19/h2-3,6,13H,4-5,7-9,20H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyZYRUBMCAAIDPFJ-CYBMUJFWSA-N
XLogP1.84
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one (CID 23645917) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-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-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one is Cc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one?
The InChIKey is ZYRUBMCAAIDPFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-10-14-9-23(5-4-16(14)22-21-10)17(24)8-13(20)7-11-6-12(18)2-3-15(11)19/h2-3,6,13H,4-5,7-9,20H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one has a molecular weight of 334.37 g/mol, XLogP of 1.84, 4 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-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 23645917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).