N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide

C17H9BrF5N5S — CID 87544089

IUPACN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=S)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H9BrF5N5S/c1-17(5-24,6-28-4-9-8(27-28)2-7(18)3-25-9)26-16(29)10-11(19)13(21)15(23)14(22)12(10)20/h2-4H,6H2,1H3,(H,26,29)
InChIKeyBBOZFPAIASFASH-UHFFFAOYSA-N
MW490.26 g/mol
LogP4.14
Rot. Bonds4

About N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide

N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide (PubChem CID 87544089) has the molecular formula C17H9BrF5N5S and a molecular weight of 490.26 g/mol. Its IUPAC name is N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
PubChem CID87544089
Molecular FormulaC17H9BrF5N5S
Molecular Weight490.26 g/mol
Exact Mass488.97
IUPAC NameN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=S)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H9BrF5N5S/c1-17(5-24,6-28-4-9-8(27-28)2-7(18)3-25-9)26-16(29)10-11(19)13(21)15(23)14(22)12(10)20/h2-4H,6H2,1H3,(H,26,29)
InChIKeyBBOZFPAIASFASH-UHFFFAOYSA-N
XLogP4.14
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.26
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The IUPAC name of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide (CID 87544089) is N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide.
What is the SMILES notation for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The canonical SMILES for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide is CC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=S)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The InChIKey is BBOZFPAIASFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF5N5S/c1-17(5-24,6-28-4-9-8(27-28)2-7(18)3-25-9)26-16(29)10-11(19)13(21)15(23)14(22)12(10)20/h2-4H,6H2,1H3,(H,26,29).
What are the key properties of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide has a molecular weight of 490.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide is sourced from PubChem (CID 87544089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).