5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H28F2N4O3S — CID 25123815

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESC[C@H]1COCCN1Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C25H28F2N4O3S/c1-14-13-34-8-7-31(14)12-16-5-4-6-21(29-16)30-24-17(23(28)32)11-20(35-24)22-18(26)9-15(10-19(22)27)25(2,3)33/h4-6,9-11,14,33H,7-8,12-13H2,1-3H3,(H2,28,32)(H,29,30)/t14-/m0/s1
InChIKeyUBCWOSPOCHARSI-AWEZNQCLSA-N
MW502.59 g/mol
LogP4.38
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25123815) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25123815
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESC[C@H]1COCCN1Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C25H28F2N4O3S/c1-14-13-34-8-7-31(14)12-16-5-4-6-21(29-16)30-24-17(23(28)32)11-20(35-24)22-18(26)9-15(10-19(22)27)25(2,3)33/h4-6,9-11,14,33H,7-8,12-13H2,1-3H3,(H2,28,32)(H,29,30)/t14-/m0/s1
InChIKeyUBCWOSPOCHARSI-AWEZNQCLSA-N
XLogP4.38
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide with MolForge

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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-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25123815) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is C[C@H]1COCCN1Cc1cccc(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-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is UBCWOSPOCHARSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-14-13-34-8-7-31(14)12-16-5-4-6-21(29-16)30-24-17(23(28)32)11-20(35-24)22-18(26)9-15(10-19(22)27)25(2,3)33/h4-6,9-11,14,33H,7-8,12-13H2,1-3H3,(H2,28,32)(H,29,30)/t14-/m0/s1.
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25123815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).