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

C25H25F2N5O3S — CID 59525681

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(C(O)Cc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)cn1
InChIInChI=1S/C25H25F2N5O3S/c1-25(2,35)14-7-17(26)22(18(27)8-14)20-10-16(23(28)34)24(36-20)31-21-6-4-5-15(30-21)9-19(33)13-11-29-32(3)12-13/h4-8,10-12,19,33,35H,9H2,1-3H3,(H2,28,34)(H,30,31)
InChIKeySUPDAYWSMNSFJL-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.17
Rot. Bonds8

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525681) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525681
Molecular FormulaC25H25F2N5O3S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(C(O)Cc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)cn1
InChIInChI=1S/C25H25F2N5O3S/c1-25(2,35)14-7-17(26)22(18(27)8-14)20-10-16(23(28)34)24(36-20)31-21-6-4-5-15(30-21)9-19(33)13-11-29-32(3)12-13/h4-8,10-12,19,33,35H,9H2,1-3H3,(H2,28,34)(H,30,31)
InChIKeySUPDAYWSMNSFJL-UHFFFAOYSA-N
XLogP4.17
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.17
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-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525681) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-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-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1cc(C(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-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is SUPDAYWSMNSFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-25(2,35)14-7-17(26)22(18(27)8-14)20-10-16(23(28)34)24(36-20)31-21-6-4-5-15(30-21)9-19(33)13-11-29-32(3)12-13/h4-8,10-12,19,33,35H,9H2,1-3H3,(H2,28,34)(H,30,31).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.17, 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-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).