6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide

C44H56BF2N9O5 — CID 155626934

IUPAC6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCOCCOCCOCCNCc3ccc(C(=O)Nc4cccc([C@H](C)Cc5nncn5C)c4)nc3C3CC3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H56BF2N9O5/c1-30(25-41-53-50-29-54(41)4)34-6-5-7-36(26-34)51-44(58)39-14-10-35(43(52-39)33-8-9-33)28-48-16-18-59-20-22-61-23-21-60-19-17-49-42(57)15-13-37-11-12-38-27-40-31(2)24-32(3)55(40)45(46,47)56(37)38/h5-7,10-12,14,24,26-27,29-30,33,48H,8-9,13,15-23,25,28H2,1-4H3,(H,49,57)(H,51,58)/t30-/m1/s1
InChIKeyMOWIMQRGICCRIY-SSEXGKCCSA-N
MW839.80 g/mol
LogP5.44
Rot. Bonds23

About 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide

6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide (PubChem CID 155626934) has the molecular formula C44H56BF2N9O5 and a molecular weight of 839.80 g/mol. Its IUPAC name is 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
PubChem CID155626934
Molecular FormulaC44H56BF2N9O5
Molecular Weight839.80 g/mol
Exact Mass839.45
IUPAC Name6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCOCCOCCOCCNCc3ccc(C(=O)Nc4cccc([C@H](C)Cc5nncn5C)c4)nc3C3CC3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H56BF2N9O5/c1-30(25-41-53-50-29-54(41)4)34-6-5-7-36(26-34)51-44(58)39-14-10-35(43(52-39)33-8-9-33)28-48-16-18-59-20-22-61-23-21-60-19-17-49-42(57)15-13-37-11-12-38-27-40-31(2)24-32(3)55(40)45(46,47)56(37)38/h5-7,10-12,14,24,26-27,29-30,33,48H,8-9,13,15-23,25,28H2,1-4H3,(H,49,57)(H,51,58)/t30-/m1/s1
InChIKeyMOWIMQRGICCRIY-SSEXGKCCSA-N
XLogP5.44
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.80
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide (CID 155626934) is 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCOCCOCCOCCNCc3ccc(C(=O)Nc4cccc([C@H](C)Cc5nncn5C)c4)nc3C3CC3)=[N+]1[B-]2(F)F.
What is the InChIKey of 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is MOWIMQRGICCRIY-SSEXGKCCSA-N. The full InChI is InChI=1S/C44H56BF2N9O5/c1-30(25-41-53-50-29-54(41)4)34-6-5-7-36(26-34)51-44(58)39-14-10-35(43(52-39)33-8-9-33)28-48-16-18-59-20-22-61-23-21-60-19-17-49-42(57)15-13-37-11-12-38-27-40-31(2)24-32(3)55(40)45(46,47)56(37)38/h5-7,10-12,14,24,26-27,29-30,33,48H,8-9,13,15-23,25,28H2,1-4H3,(H,49,57)(H,51,58)/t30-/m1/s1.
What are the key properties of 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?
6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 839.80 g/mol, XLogP of 5.44, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-[[2-[2-[2-[2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 155626934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).