N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

C25H19F3N6OS — CID 137381648

IUPACN-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1
InChIInChI=1S/C25H19F3N6OS/c1-34(14-25(26,27)28)24(35)21-10-16-2-3-17(11-20(16)36-21)23-29-9-8-22(33-23)32-19-6-4-15(5-7-19)18-12-30-31-13-18/h2-13H,14H2,1H3,(H,30,31)(H,29,32,33)
InChIKeySJOSAMQGRFUNSC-UHFFFAOYSA-N
MW508.53 g/mol
LogP6.13
Rot. Bonds6

About N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (PubChem CID 137381648) has the molecular formula C25H19F3N6OS and a molecular weight of 508.53 g/mol. Its IUPAC name is N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
PubChem CID137381648
Molecular FormulaC25H19F3N6OS
Molecular Weight508.53 g/mol
Exact Mass508.13
IUPAC NameN-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1
InChIInChI=1S/C25H19F3N6OS/c1-34(14-25(26,27)28)24(35)21-10-16-2-3-17(11-20(16)36-21)23-29-9-8-22(33-23)32-19-6-4-15(5-7-19)18-12-30-31-13-18/h2-13H,14H2,1H3,(H,30,31)(H,29,32,33)
InChIKeySJOSAMQGRFUNSC-UHFFFAOYSA-N
XLogP6.13
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (CID 137381648) is N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is CN(CC(F)(F)F)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1.
What is the InChIKey of N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SJOSAMQGRFUNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6OS/c1-34(14-25(26,27)28)24(35)21-10-16-2-3-17(11-20(16)36-21)23-29-9-8-22(33-23)32-19-6-4-15(5-7-19)18-12-30-31-13-18/h2-13H,14H2,1H3,(H,30,31)(H,29,32,33).
What are the key properties of N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137381648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).