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

C24H26F2N4O2S — CID 59525875

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCCC4)cn3)s2)c(F)c1
InChIInChI=1S/C24H26F2N4O2S/c1-24(2,32)15-9-17(25)21(18(26)10-15)19-11-16(22(27)31)23(33-19)29-20-6-5-14(12-28-20)13-30-7-3-4-8-30/h5-6,9-12,32H,3-4,7-8,13H2,1-2H3,(H2,27,31)(H,28,29)
InChIKeyWHCSRLIFAPUVRP-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.75
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525875) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525875
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCCC4)cn3)s2)c(F)c1
InChIInChI=1S/C24H26F2N4O2S/c1-24(2,32)15-9-17(25)21(18(26)10-15)19-11-16(22(27)31)23(33-19)29-20-6-5-14(12-28-20)13-30-7-3-4-8-30/h5-6,9-12,32H,3-4,7-8,13H2,1-2H3,(H2,27,31)(H,28,29)
InChIKeyWHCSRLIFAPUVRP-UHFFFAOYSA-N
XLogP4.75
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525875) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCCC4)cn3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is WHCSRLIFAPUVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-24(2,32)15-9-17(25)21(18(26)10-15)19-11-16(22(27)31)23(33-19)29-20-6-5-14(12-28-20)13-30-7-3-4-8-30/h5-6,9-12,32H,3-4,7-8,13H2,1-2H3,(H2,27,31)(H,28,29).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).