5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C53H49F4N17O2 — CID 145006836

IUPAC5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5C6CCC5C(c5nc(Nc7ccc(C(=O)n8cc9c(n8)CNC9)cn7)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c5F)NC6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C53H49F4N17O2/c1-24(2)72-26(5)63-46-34(54)13-30(15-39(46)72)44-36(56)21-62-52(67-44)65-41-12-8-29(19-60-41)51(76)74-33-9-10-38(74)48(61-20-33)49-43(57)45(31-14-35(55)47-40(16-31)73(25(3)4)27(6)64-47)68-53(69-49)66-42-11-7-28(18-59-42)50(75)71-23-32-17-58-22-37(32)70-71/h7-8,11-16,18-19,21,23-25,33,38,48,58,61H,9-10,17,20,22H2,1-6H3,(H,59,66,68,69)(H,60,62,65,67)
InChIKeyAIKYGSZFVXEDSE-UHFFFAOYSA-N
MW1032.08 g/mol
LogP8.72
Rot. Bonds11

About 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 145006836) has the molecular formula C53H49F4N17O2 and a molecular weight of 1032.08 g/mol. Its IUPAC name is 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID145006836
Molecular FormulaC53H49F4N17O2
Molecular Weight1032.08 g/mol
Exact Mass1031.42
IUPAC Name5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5C6CCC5C(c5nc(Nc7ccc(C(=O)n8cc9c(n8)CNC9)cn7)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c5F)NC6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C53H49F4N17O2/c1-24(2)72-26(5)63-46-34(54)13-30(15-39(46)72)44-36(56)21-62-52(67-44)65-41-12-8-29(19-60-41)51(76)74-33-9-10-38(74)48(61-20-33)49-43(57)45(31-14-35(55)47-40(16-31)73(25(3)4)27(6)64-47)68-53(69-49)66-42-11-7-28(18-59-42)50(75)71-23-32-17-58-22-37(32)70-71/h7-8,11-16,18-19,21,23-25,33,38,48,58,61H,9-10,17,20,22H2,1-6H3,(H,59,66,68,69)(H,60,62,65,67)
InChIKeyAIKYGSZFVXEDSE-UHFFFAOYSA-N
XLogP8.72
TPSA216.30 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.08
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

US11351170, Example 6
CID 142530341
US11878965, Example 231
CID 171034467
US10696678, Example 32
CID 129102966
US12473304, Example 280
CID 156829082
US12473304, Example 261
CID 156829720
(5-Ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118693545
2,5-Diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859689
(3-Ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859711
(2-Ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859713
[6-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 118859714
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 118859719
(8-Ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859752

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 145006836) is 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5C6CCC5C(c5nc(Nc7ccc(C(=O)n8cc9c(n8)CNC9)cn7)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c5F)NC6)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is AIKYGSZFVXEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49F4N17O2/c1-24(2)72-26(5)63-46-34(54)13-30(15-39(46)72)44-36(56)21-62-52(67-44)65-41-12-8-29(19-60-41)51(76)74-33-9-10-38(74)48(61-20-33)49-43(57)45(31-14-35(55)47-40(16-31)73(25(3)4)27(6)64-47)68-53(69-49)66-42-11-7-28(18-59-42)50(75)71-23-32-17-58-22-37(32)70-71/h7-8,11-16,18-19,21,23-25,33,38,48,58,61H,9-10,17,20,22H2,1-6H3,(H,59,66,68,69)(H,60,62,65,67).
What are the key properties of 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 1032.08 g/mol, XLogP of 8.72, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl-[6-[[5-fluoro-4-[8-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 145006836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).