5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H24F2N6O3S — CID 59526332

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1nccc1NC(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C25H24F2N6O3S/c1-25(2,36)13-9-16(26)22(17(27)10-13)18-12-15(23(28)35)24(37-18)31-19-6-4-5-14(30-19)11-21(34)32-20-7-8-29-33(20)3/h4-10,12,36H,11H2,1-3H3,(H2,28,35)(H,30,31)(H,32,34)
InChIKeyWLIJFZGVUUBNET-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.07
Rot. Bonds8

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59526332) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59526332
Molecular FormulaC25H24F2N6O3S
Molecular Weight526.57 g/mol
Exact Mass526.16
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1nccc1NC(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C25H24F2N6O3S/c1-25(2,36)13-9-16(26)22(17(27)10-13)18-12-15(23(28)35)24(37-18)31-19-6-4-5-14(30-19)11-21(34)32-20-7-8-29-33(20)3/h4-10,12,36H,11H2,1-3H3,(H2,28,35)(H,30,31)(H,32,34)
InChIKeyWLIJFZGVUUBNET-UHFFFAOYSA-N
XLogP4.07
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59526332) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1nccc1NC(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is WLIJFZGVUUBNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-25(2,36)13-9-16(26)22(17(27)10-13)18-12-15(23(28)35)24(37-18)31-19-6-4-5-14(30-19)11-21(34)32-20-7-8-29-33(20)3/h4-10,12,36H,11H2,1-3H3,(H2,28,35)(H,30,31)(H,32,34).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59526332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).