5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide

C51H43F5N14O2 — CID 146387711

IUPAC5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@@H](C=Cc3cc(NC(=O)c5cc(-n6cnc(C7CC7)c6)c(C)cc5F)nc(-c5nnc6n5[C@@H](C(F)(F)F)CC6)c3)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C51H43F5N14O2/c1-26-16-34(52)32(20-40(26)67-22-38(57-24-67)29-7-8-29)49(71)61-43-5-3-4-36(59-43)47-65-63-45-14-12-31(69(45)47)11-6-28-18-37(48-66-64-46-15-13-42(70(46)48)51(54,55)56)60-44(19-28)62-50(72)33-21-41(27(2)17-35(33)53)68-23-39(58-25-68)30-9-10-30/h3-6,11,16-25,29-31,42H,7-10,12-15H2,1-2H3,(H,59,61,71)(H,60,62,72)/t31-,42+/m0/s1
InChIKeyZXFOJXCXDQPAIX-FJIOQMOISA-N
MW978.99 g/mol
LogP9.77
Rot. Bonds12

About 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide (PubChem CID 146387711) has the molecular formula C51H43F5N14O2 and a molecular weight of 978.99 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide
PubChem CID146387711
Molecular FormulaC51H43F5N14O2
Molecular Weight978.99 g/mol
Exact Mass978.36
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@@H](C=Cc3cc(NC(=O)c5cc(-n6cnc(C7CC7)c6)c(C)cc5F)nc(-c5nnc6n5[C@@H](C(F)(F)F)CC6)c3)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C51H43F5N14O2/c1-26-16-34(52)32(20-40(26)67-22-38(57-24-67)29-7-8-29)49(71)61-43-5-3-4-36(59-43)47-65-63-45-14-12-31(69(45)47)11-6-28-18-37(48-66-64-46-15-13-42(70(46)48)51(54,55)56)60-44(19-28)62-50(72)33-21-41(27(2)17-35(33)53)68-23-39(58-25-68)30-9-10-30/h3-6,11,16-25,29-31,42H,7-10,12-15H2,1-2H3,(H,59,61,71)(H,60,62,72)/t31-,42+/m0/s1
InChIKeyZXFOJXCXDQPAIX-FJIOQMOISA-N
XLogP9.77
TPSA181.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.99
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide (CID 146387711) is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@@H](C=Cc3cc(NC(=O)c5cc(-n6cnc(C7CC7)c6)c(C)cc5F)nc(-c5nnc6n5[C@@H](C(F)(F)F)CC6)c3)CC4)n2)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
The InChIKey is ZXFOJXCXDQPAIX-FJIOQMOISA-N. The full InChI is InChI=1S/C51H43F5N14O2/c1-26-16-34(52)32(20-40(26)67-22-38(57-24-67)29-7-8-29)49(71)61-43-5-3-4-36(59-43)47-65-63-45-14-12-31(69(45)47)11-6-28-18-37(48-66-64-46-15-13-42(70(46)48)51(54,55)56)60-44(19-28)62-50(72)33-21-41(27(2)17-35(33)53)68-23-39(58-25-68)30-9-10-30/h3-6,11,16-25,29-31,42H,7-10,12-15H2,1-2H3,(H,59,61,71)(H,60,62,72)/t31-,42+/m0/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide has a molecular weight of 978.99 g/mol, XLogP of 9.77, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 146387711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).