5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H50F2N14O4 — CID 142523244

About 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142523244) has the molecular formula C45H50F2N14O4 and a molecular weight of 888.98 g/mol. Its IUPAC name is 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 142523244
• Molecular Formula: C45H50F2N14O4
• Molecular Weight: 888.98 g/mol
• Exact Mass: 888.41
• IUPAC Name: 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(-c2c[nH]c3c(C4CCOCC4)cc(CCNc4cc(Nc5cccn(C6CCN(CC(F)F)CC6)c5=O)nc5c(C(=O)NC6CC6)cnn45)cc23)nc2c(C(N)=O)cnn12
• InChI: InChI=1S/C45H50F2N14O4/c1-49-38-19-35(56-42-32(41(48)62)22-52-60(38)42)31-21-51-40-29(26-9-15-65-16-10-26)17-25(18-30(31)40)6-11-50-39-20-37(57-43-33(23-53-61(39)43)44(63)54-27-4-5-27)55-34-3-2-12-59(45(34)64)28-7-13-58(14-8-28)24-36(46)47/h2-3,12,17-23,26-28,36,49-51H,4-11,13-16,24H2,1H3,(H2,48,62)(H,54,63)(H,55,57)
• InChIKey: RZYFQDMLTDOXND-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 218.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	888.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142523244) is 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2c[nH]c3c(C4CCOCC4)cc(CCNc4cc(Nc5cccn(C6CCN(CC(F)F)CC6)c5=O)nc5c(C(=O)NC6CC6)cnn45)cc23)nc2c(C(N)=O)cnn12.

What is the InChIKey of 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RZYFQDMLTDOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N14O4/c1-49-38-19-35(56-42-32(41(48)62)22-52-60(38)42)31-21-51-40-29(26-9-15-65-16-10-26)17-25(18-30(31)40)6-11-50-39-20-37(57-43-33(23-53-61(39)43)44(63)54-27-4-5-27)55-34-3-2-12-59(45(34)64)28-7-13-58(14-8-28)24-36(46)47/h2-3,12,17-23,26-28,36,49-51H,4-11,13-16,24H2,1H3,(H2,48,62)(H,54,63)(H,55,57).

What are the key properties of 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 888.98 g/mol, XLogP of 5.31, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-7-(oxan-4-yl)-1H-indol-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142523244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).