acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile

C21H21FN6O3 — CID 171710032

IUPACacetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile
SMILESCC(=O)O.N#Cc1c(-c2cc3n(n2)CCCNC3)cc(-c2ccc(O)cc2F)nc1N
InChIInChI=1S/C19H17FN6O.C2H4O2/c20-16-7-12(27)2-3-13(16)17-8-14(15(9-21)19(22)24-17)18-6-11-10-23-4-1-5-26(11)25-18;1-2(3)4/h2-3,6-8,23,27H,1,4-5,10H2,(H2,22,24);1H3,(H,3,4)
InChIKeyVEQVETNYSYNKSW-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.49
Rot. Bonds2

About acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile

acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile (PubChem CID 171710032) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Nameacetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile
PubChem CID171710032
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Nameacetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile
SMILESCC(=O)O.N#Cc1c(-c2cc3n(n2)CCCNC3)cc(-c2ccc(O)cc2F)nc1N
InChIInChI=1S/C19H17FN6O.C2H4O2/c20-16-7-12(27)2-3-13(16)17-8-14(15(9-21)19(22)24-17)18-6-11-10-23-4-1-5-26(11)25-18;1-2(3)4/h2-3,6-8,23,27H,1,4-5,10H2,(H2,22,24);1H3,(H,3,4)
InChIKeyVEQVETNYSYNKSW-UHFFFAOYSA-N
XLogP2.49
TPSA150.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile?
The IUPAC name of acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile (CID 171710032) is acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile is CC(=O)O.N#Cc1c(-c2cc3n(n2)CCCNC3)cc(-c2ccc(O)cc2F)nc1N.
What is the InChIKey of acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile?
The InChIKey is VEQVETNYSYNKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O.C2H4O2/c20-16-7-12(27)2-3-13(16)17-8-14(15(9-21)19(22)24-17)18-6-11-10-23-4-1-5-26(11)25-18;1-2(3)4/h2-3,6-8,23,27H,1,4-5,10H2,(H2,22,24);1H3,(H,3,4).
What are the key properties of acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile?
acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile has a molecular weight of 424.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 171710032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).