N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C47H36F4N14O9S2 — CID 155429389

About N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155429389) has the molecular formula C47H36F4N14O9S2 and a molecular weight of 1081.02 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155429389
• Molecular Formula: C47H36F4N14O9S2
• Molecular Weight: 1081.02 g/mol
• Exact Mass: 1080.22
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(S(=O)(=O)c3ccc(OC(Nc4cn(C)nc4-c4cc(S(=O)(=O)c5ccn(C)c(=O)c5)ccc4OC(F)F)c4cnn5cccnc45)nc3)ccc2OC(F)F)n1
• InChI: InChI=1S/C47H36F4N14O9S2/c1-61-17-12-28(20-39(61)66)75(68,69)26-6-9-37(73-47(50)51)31(18-26)41-35(25-63(3)60-41)58-45(33-23-56-65-16-5-14-53-43(33)65)74-38-11-8-29(21-54-38)76(70,71)27-7-10-36(72-46(48)49)30(19-27)40-34(24-62(2)59-40)57-44(67)32-22-55-64-15-4-13-52-42(32)64/h4-25,45-47,58H,1-3H3,(H,57,67)
• InChIKey: MLEZTSRAADGGSX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 268.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.02
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155429389) is N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(S(=O)(=O)c3ccc(OC(Nc4cn(C)nc4-c4cc(S(=O)(=O)c5ccn(C)c(=O)c5)ccc4OC(F)F)c4cnn5cccnc45)nc3)ccc2OC(F)F)n1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MLEZTSRAADGGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36F4N14O9S2/c1-61-17-12-28(20-39(61)66)75(68,69)26-6-9-37(73-47(50)51)31(18-26)41-35(25-63(3)60-41)58-45(33-23-56-65-16-5-14-53-43(33)65)74-38-11-8-29(21-54-38)76(70,71)27-7-10-36(72-46(48)49)30(19-27)40-34(24-62(2)59-40)57-44(67)32-22-55-64-15-4-13-52-42(32)64/h4-25,45-47,58H,1-3H3,(H,57,67).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1081.02 g/mol, XLogP of 5.98, 17 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-[[6-[[[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethoxy]-3-pyridinyl]sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155429389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).