2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C21H13F8N5O4 — CID 87964448

IUPAC2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1-c1ccc(F)cc1F)CCc1[nH]ncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H11F2N5.2C2HF3O2/c18-8-1-2-9(13(19)5-8)15-10-3-4-14-12(7-22-24-14)16(10)23-17(21)11(15)6-20;2*3-2(4,5)1(6)7/h1-2,5,7H,3-4H2,(H2,21,23)(H,22,24);2*(H,6,7)
InChIKeyDZEDKUBZTUGOEZ-UHFFFAOYSA-N
MW551.35 g/mol
LogP4.24
Rot. Bonds1

About 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87964448) has the molecular formula C21H13F8N5O4 and a molecular weight of 551.35 g/mol. Its IUPAC name is 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87964448
Molecular FormulaC21H13F8N5O4
Molecular Weight551.35 g/mol
Exact Mass551.08
IUPAC Name2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1-c1ccc(F)cc1F)CCc1[nH]ncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H11F2N5.2C2HF3O2/c18-8-1-2-9(13(19)5-8)15-10-3-4-14-12(7-22-24-14)16(10)23-17(21)11(15)6-20;2*3-2(4,5)1(6)7/h1-2,5,7H,3-4H2,(H2,21,23)(H,22,24);2*(H,6,7)
InChIKeyDZEDKUBZTUGOEZ-UHFFFAOYSA-N
XLogP4.24
TPSA165.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.35
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87964448) is 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1c(N)nc2c(c1-c1ccc(F)cc1F)CCc1[nH]ncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DZEDKUBZTUGOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5.2C2HF3O2/c18-8-1-2-9(13(19)5-8)15-10-3-4-14-12(7-22-24-14)16(10)23-17(21)11(15)6-20;2*3-2(4,5)1(6)7/h1-2,5,7H,3-4H2,(H2,21,23)(H,22,24);2*(H,6,7).
What are the key properties of 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 551.35 g/mol, XLogP of 4.24, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87964448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).