N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

C22H19F3N6OS — CID 118139051

IUPACN-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCC(NC(=O)c1nc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6OS/c1-11(29-20(32)21-30-16-4-2-3-5-17(16)33-21)13-7-6-12(8-15(13)22(23,24)25)18-14-9-28-31-19(14)27-10-26-18/h6-11H,2-5H2,1H3,(H,29,32)(H,26,27,28,31)
InChIKeyAQSGKPPBVCPOBT-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.86
Rot. Bonds4

About N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 118139051) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
PubChem CID118139051
Molecular FormulaC22H19F3N6OS
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC NameN-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCC(NC(=O)c1nc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6OS/c1-11(29-20(32)21-30-16-4-2-3-5-17(16)33-21)13-7-6-12(8-15(13)22(23,24)25)18-14-9-28-31-19(14)27-10-26-18/h6-11H,2-5H2,1H3,(H,29,32)(H,26,27,28,31)
InChIKeyAQSGKPPBVCPOBT-UHFFFAOYSA-N
XLogP4.86
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (CID 118139051) is N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is CC(NC(=O)c1nc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1C(F)(F)F.
What is the InChIKey of N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is AQSGKPPBVCPOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c1-11(29-20(32)21-30-16-4-2-3-5-17(16)33-21)13-7-6-12(8-15(13)22(23,24)25)18-14-9-28-31-19(14)27-10-26-18/h6-11H,2-5H2,1H3,(H,29,32)(H,26,27,28,31).
What are the key properties of N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 118139051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).