2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C29H20F2N6OS — CID 69154044

IUPAC2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESNC(=O)C(c1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1cccs1
InChIInChI=1S/C29H20F2N6OS/c30-19-6-2-7-21(15-19)34-29-33-12-11-22(35-29)26-23-10-9-20(31)16-37(23)36-27(26)18-5-1-4-17(14-18)25(28(32)38)24-8-3-13-39-24/h1-16,25H,(H2,32,38)(H,33,34,35)
InChIKeyVWJKDRXAOOSKKB-UHFFFAOYSA-N
MW538.58 g/mol
LogP6.16
Rot. Bonds7

About 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 69154044) has the molecular formula C29H20F2N6OS and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID69154044
Molecular FormulaC29H20F2N6OS
Molecular Weight538.58 g/mol
Exact Mass538.14
IUPAC Name2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESNC(=O)C(c1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1cccs1
InChIInChI=1S/C29H20F2N6OS/c30-19-6-2-7-21(15-19)34-29-33-12-11-22(35-29)26-23-10-9-20(31)16-37(23)36-27(26)18-5-1-4-17(14-18)25(28(32)38)24-8-3-13-39-24/h1-16,25H,(H2,32,38)(H,33,34,35)
InChIKeyVWJKDRXAOOSKKB-UHFFFAOYSA-N
XLogP6.16
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 69154044) is 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is NC(=O)C(c1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1cccs1.
What is the InChIKey of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is VWJKDRXAOOSKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N6OS/c30-19-6-2-7-21(15-19)34-29-33-12-11-22(35-29)26-23-10-9-20(31)16-37(23)36-27(26)18-5-1-4-17(14-18)25(28(32)38)24-8-3-13-39-24/h1-16,25H,(H2,32,38)(H,33,34,35).
What are the key properties of 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 538.58 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 69154044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).