[6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

C51H40F4N16O2 — CID 137387441

IUPAC[6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(N(Cc4cc(Nc5ccc(-c6cn[nH]c6)cc5)nc(-c5ccc6nc(C(=O)N7CC(F)(F)C7)n(C)c6c5)n4)c4ccc(-c5cn[nH]c5)cn4)n3)cc21
InChIInChI=1S/C51H40F4N16O2/c1-67-39-16-31(4-3-30(39)15-41(67)48(72)69-25-50(52,53)26-69)45-56-14-13-44(66-45)71(43-12-8-33(19-57-43)35-22-60-61-23-35)24-37-18-42(62-36-9-5-29(6-10-36)34-20-58-59-21-34)65-46(63-37)32-7-11-38-40(17-32)68(2)47(64-38)49(73)70-27-51(54,55)28-70/h3-23H,24-28H2,1-2H3,(H,58,59)(H,60,61)(H,62,63,65)
InChIKeyQIBFSHGEJPZMND-UHFFFAOYSA-N
MW984.98 g/mol
LogP8.42
Rot. Bonds12

About [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

[6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 137387441) has the molecular formula C51H40F4N16O2 and a molecular weight of 984.98 g/mol. Its IUPAC name is [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID137387441
Molecular FormulaC51H40F4N16O2
Molecular Weight984.98 g/mol
Exact Mass984.35
IUPAC Name[6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(N(Cc4cc(Nc5ccc(-c6cn[nH]c6)cc5)nc(-c5ccc6nc(C(=O)N7CC(F)(F)C7)n(C)c6c5)n4)c4ccc(-c5cn[nH]c5)cn4)n3)cc21
InChIInChI=1S/C51H40F4N16O2/c1-67-39-16-31(4-3-30(39)15-41(67)48(72)69-25-50(52,53)26-69)45-56-14-13-44(66-45)71(43-12-8-33(19-57-43)35-22-60-61-23-35)24-37-18-42(62-36-9-5-29(6-10-36)34-20-58-59-21-34)65-46(63-37)32-7-11-38-40(17-32)68(2)47(64-38)49(73)70-27-51(54,55)28-70/h3-23H,24-28H2,1-2H3,(H,58,59)(H,60,61)(H,62,63,65)
InChIKeyQIBFSHGEJPZMND-UHFFFAOYSA-N
XLogP8.42
TPSA200.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.98
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 137387441) is [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(N(Cc4cc(Nc5ccc(-c6cn[nH]c6)cc5)nc(-c5ccc6nc(C(=O)N7CC(F)(F)C7)n(C)c6c5)n4)c4ccc(-c5cn[nH]c5)cn4)n3)cc21.
What is the InChIKey of [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is QIBFSHGEJPZMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40F4N16O2/c1-67-39-16-31(4-3-30(39)15-41(67)48(72)69-25-50(52,53)26-69)45-56-14-13-44(66-45)71(43-12-8-33(19-57-43)35-22-60-61-23-35)24-37-18-42(62-36-9-5-29(6-10-36)34-20-58-59-21-34)65-46(63-37)32-7-11-38-40(17-32)68(2)47(64-38)49(73)70-27-51(54,55)28-70/h3-23H,24-28H2,1-2H3,(H,58,59)(H,60,61)(H,62,63,65).
What are the key properties of [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 984.98 g/mol, XLogP of 8.42, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)-3-methylbenzimidazol-5-yl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-4-yl]methyl-[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 137387441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).