N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide

C25H23ClF3N7O3S — CID 68660763

About N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide

N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide (PubChem CID 68660763) has the molecular formula C25H23ClF3N7O3S and a molecular weight of 594.02 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide
• PubChem CID: 68660763
• Molecular Formula: C25H23ClF3N7O3S
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.12
• IUPAC Name: N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide
• SMILES: CS(=O)(=O)N(CCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccnn5c4)c(Cl)c3)c21)CCC(F)(F)F
• InChI: InChI=1S/C25H23ClF3N7O3S/c1-40(37,38)35(11-8-25(27,28)29)13-12-34-10-7-21-23(34)24(31-16-30-21)33-17-2-5-22(20(26)14-17)39-19-4-3-18-6-9-32-36(18)15-19/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,30,31,33)
• InChIKey: TUFVJAKVVRJQRI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.02
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide?

The IUPAC name of N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide (CID 68660763) is N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide.

What is the SMILES notation for N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide?

The canonical SMILES for N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide is CS(=O)(=O)N(CCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccnn5c4)c(Cl)c3)c21)CCC(F)(F)F.

What is the InChIKey of N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide?

The InChIKey is TUFVJAKVVRJQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O3S/c1-40(37,38)35(11-8-25(27,28)29)13-12-34-10-7-21-23(34)24(31-16-30-21)33-17-2-5-22(20(26)14-17)39-19-4-3-18-6-9-32-36(18)15-19/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,30,31,33).

What are the key properties of N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide?

N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide has a molecular weight of 594.02 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(3,3,3-trifluoropropyl)methanesulfonamide is sourced from PubChem (CID 68660763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).