3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C47H55F3N14O4 — CID 139398942

About 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 139398942) has the molecular formula C47H55F3N14O4 and a molecular weight of 937.04 g/mol. Its IUPAC name is 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 139398942
• Molecular Formula: C47H55F3N14O4
• Molecular Weight: 937.04 g/mol
• Exact Mass: 936.45
• IUPAC Name: 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CNC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CCNC(=O)N5CCc6c(c(Nc7cc(F)c(-c8cnn(C)c8)cc7F)nn6C6CCOCC6)C5)c4C)cc3F)nn2C2CCOCC2)C1
• InChI: InChI=1S/C47H55F3N14O4/c1-28-34(29-4-5-40(38(49)20-29)55-44-35-26-60(46(65)51-2)13-6-42(35)63(57-44)31-8-16-67-17-9-31)24-54-62(28)15-12-52-47(66)61-14-7-43-36(27-61)45(58-64(43)32-10-18-68-19-11-32)56-41-22-37(48)33(21-39(41)50)30-23-53-59(3)25-30/h4-5,20-25,31-32H,6-19,26-27H2,1-3H3,(H,51,65)(H,52,66)(H,55,57)(H,56,58)
• InChIKey: GILLSKMCDADTJZ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 178.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.04
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 139398942) is 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CCNC(=O)N5CCc6c(c(Nc7cc(F)c(-c8cnn(C)c8)cc7F)nn6C6CCOCC6)C5)c4C)cc3F)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is GILLSKMCDADTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F3N14O4/c1-28-34(29-4-5-40(38(49)20-29)55-44-35-26-60(46(65)51-2)13-6-42(35)63(57-44)31-8-16-67-17-9-31)24-54-62(28)15-12-52-47(66)61-14-7-43-36(27-61)45(58-64(43)32-10-18-68-19-11-32)56-41-22-37(48)33(21-39(41)50)30-23-53-59(3)25-30/h4-5,20-25,31-32H,6-19,26-27H2,1-3H3,(H,51,65)(H,52,66)(H,55,57)(H,56,58).

What are the key properties of 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 937.04 g/mol, XLogP of 6.72, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[[3-[2,5-difluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]-5-methylpyrazol-4-yl]-2-fluoroanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 139398942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).