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

C25H24FN5O2S — CID 70869759

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 70869759) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 70869759
• Molecular Formula: C25H24FN5O2S
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.16
• IUPAC Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNc4cccnc4)n3)s2)c(F)c1
• InChI: InChI=1S/C25H24FN5O2S/c1-25(2,33)15-8-9-18(20(26)11-15)21-12-19(23(27)32)24(34-21)31-22-7-3-5-17(30-22)14-29-16-6-4-10-28-13-16/h3-13,29,33H,14H2,1-2H3,(H2,27,32)(H,30,31)
• InChIKey: NNKRFQMNTGGWRG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 113.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 70869759) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-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-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNc4cccnc4)n3)s2)c(F)c1.

What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is NNKRFQMNTGGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-25(2,33)15-8-9-18(20(26)11-15)21-12-19(23(27)32)24(34-21)31-22-7-3-5-17(30-22)14-29-16-6-4-10-28-13-16/h3-13,29,33H,14H2,1-2H3,(H2,27,32)(H,30,31).

What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 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-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 70869759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).