5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H24F2N6O3S — CID 59525835

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(NC(=O)Cc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)cn1
InChIInChI=1S/C25H24F2N6O3S/c1-25(2,36)13-7-17(26)22(18(27)8-13)19-10-16(23(28)35)24(37-19)32-20-6-4-5-14(30-20)9-21(34)31-15-11-29-33(3)12-15/h4-8,10-12,36H,9H2,1-3H3,(H2,28,35)(H,30,32)(H,31,34)
InChIKeyXVHVFUZXBCUCFQ-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.07
Rot. Bonds8

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525835) 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-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525835
Molecular FormulaC25H24F2N6O3S
Molecular Weight526.57 g/mol
Exact Mass526.16
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(NC(=O)Cc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)cn1
InChIInChI=1S/C25H24F2N6O3S/c1-25(2,36)13-7-17(26)22(18(27)8-13)19-10-16(23(28)35)24(37-19)32-20-6-4-5-14(30-20)9-21(34)31-15-11-29-33(3)12-15/h4-8,10-12,36H,9H2,1-3H3,(H2,28,35)(H,30,32)(H,31,34)
InChIKeyXVHVFUZXBCUCFQ-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-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525835) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1cc(NC(=O)Cc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)cn1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is XVHVFUZXBCUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-25(2,36)13-7-17(26)22(18(27)8-13)19-10-16(23(28)35)24(37-19)32-20-6-4-5-14(30-20)9-21(34)31-15-11-29-33(3)12-15/h4-8,10-12,36H,9H2,1-3H3,(H2,28,35)(H,30,32)(H,31,34).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).