5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C24H28FN5O2S — CID 25125834

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNC4CCNC4)n3)s2)c(F)c1
InChIInChI=1S/C24H28FN5O2S/c1-24(2,32)14-6-7-17(19(25)10-14)20-11-18(22(26)31)23(33-20)30-21-5-3-4-16(29-21)13-28-15-8-9-27-12-15/h3-7,10-11,15,27-28,32H,8-9,12-13H2,1-2H3,(H2,26,31)(H,29,30)
InChIKeyKEFCKIVTDQLREK-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.47
Rot. Bonds8

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25125834) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25125834
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNC4CCNC4)n3)s2)c(F)c1
InChIInChI=1S/C24H28FN5O2S/c1-24(2,32)14-6-7-17(19(25)10-14)20-11-18(22(26)31)23(33-20)30-21-5-3-4-16(29-21)13-28-15-8-9-27-12-15/h3-7,10-11,15,27-28,32H,8-9,12-13H2,1-2H3,(H2,26,31)(H,29,30)
InChIKeyKEFCKIVTDQLREK-UHFFFAOYSA-N
XLogP3.47
TPSA112.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25125834) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNC4CCNC4)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is KEFCKIVTDQLREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-24(2,32)14-6-7-17(19(25)10-14)20-11-18(22(26)31)23(33-20)30-21-5-3-4-16(29-21)13-28-15-8-9-27-12-15/h3-7,10-11,15,27-28,32H,8-9,12-13H2,1-2H3,(H2,26,31)(H,29,30).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25125834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).