trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide

C51H59ClFN11O4 — CID 166060492

IUPACtrans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)N[C@@]2(C(=O)N(c3cc(-c4cc(F)c5ncn(C(C)C)c5c4)c(C)cn3)c3cc(-c4ccc5nn6c(c5c4)C(C)CC6)c(Cl)cn3)CCC[C@@H](NC(=O)N(C)C)C2)C1
InChIInChI=1S/C51H59ClFN11O4/c1-28(2)62-27-56-46-41(53)20-34(21-43(46)62)37-22-44(54-25-30(37)4)64(45-23-38(40(52)26-55-45)32-13-14-42-39(19-32)47-29(3)15-17-63(47)60-42)49(67)51(16-9-12-36(24-51)58-50(68)61(6)7)59-48(66)33-10-8-11-35(18-33)57-31(5)65/h13-14,19-23,25-29,33,35-36H,8-12,15-18,24H2,1-7H3,(H,57,65)(H,58,68)(H,59,66)/t29?,33-,35+,36+,51-/m0/s1
InChIKeyUURMZTLSLOSDIA-DSEPATNMSA-N
MW944.56 g/mol
LogP9.13
Rot. Bonds10

About trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide

trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 166060492) has the molecular formula C51H59ClFN11O4 and a molecular weight of 944.56 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID166060492
Molecular FormulaC51H59ClFN11O4
Molecular Weight944.56 g/mol
Exact Mass943.44
IUPAC Nametrans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)N[C@@]2(C(=O)N(c3cc(-c4cc(F)c5ncn(C(C)C)c5c4)c(C)cn3)c3cc(-c4ccc5nn6c(c5c4)C(C)CC6)c(Cl)cn3)CCC[C@@H](NC(=O)N(C)C)C2)C1
InChIInChI=1S/C51H59ClFN11O4/c1-28(2)62-27-56-46-41(53)20-34(21-43(46)62)37-22-44(54-25-30(37)4)64(45-23-38(40(52)26-55-45)32-13-14-42-39(19-32)47-29(3)15-17-63(47)60-42)49(67)51(16-9-12-36(24-51)58-50(68)61(6)7)59-48(66)33-10-8-11-35(18-33)57-31(5)65/h13-14,19-23,25-29,33,35-36H,8-12,15-18,24H2,1-7H3,(H,57,65)(H,58,68)(H,59,66)/t29?,33-,35+,36+,51-/m0/s1
InChIKeyUURMZTLSLOSDIA-DSEPATNMSA-N
XLogP9.13
TPSA172.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.56
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

US11673893, Example 8
CID 156136585
1-(2-((2S,4R)-2-((3-(3-chloropyridin-2-yl)-2-fluorophenyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322900
US9796741, cmp No. 30
CID 118323582
US9796741, cmp No. 10
CID 118323740
US11407738, Example 00338
CID 126623789
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642861
(2S,4R)-1-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643133
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643259
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126643527
(2S,4R)-1-(2-(3-acetyl-5-(2-(pyrrolidin-1-yl)pyrimidin-5-yl)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 138626725
US11673893, Example 17
CID 156136475
US11673893, Example 13
CID 156136537

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide (CID 166060492) is trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide is CC(=O)N[C@@H]1CCC[C@H](C(=O)N[C@@]2(C(=O)N(c3cc(-c4cc(F)c5ncn(C(C)C)c5c4)c(C)cn3)c3cc(-c4ccc5nn6c(c5c4)C(C)CC6)c(Cl)cn3)CCC[C@@H](NC(=O)N(C)C)C2)C1.
What is the InChIKey of trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is UURMZTLSLOSDIA-DSEPATNMSA-N. The full InChI is InChI=1S/C51H59ClFN11O4/c1-28(2)62-27-56-46-41(53)20-34(21-43(46)62)37-22-44(54-25-30(37)4)64(45-23-38(40(52)26-55-45)32-13-14-42-39(19-32)47-29(3)15-17-63(47)60-42)49(67)51(16-9-12-36(24-51)58-50(68)61(6)7)59-48(66)33-10-8-11-35(18-33)57-31(5)65/h13-14,19-23,25-29,33,35-36H,8-12,15-18,24H2,1-7H3,(H,57,65)(H,58,68)(H,59,66)/t29?,33-,35+,36+,51-/m0/s1.
What are the key properties of trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 944.56 g/mol, XLogP of 9.13, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-N-[5-chloro-4-(1-methyl-2,3-dihydro-1H-pyrrolo[1,2-b]indazol-8-yl)-2-pyridinyl]-3-(dimethylcarbamoylamino)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166060492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).