[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride

C57H67ClF3N13O5 — CID 160657598

IUPAC[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC#CC(=O)Nc1cccc(CC/C(CCc2ccnc3[nH]ccc23)=N\C#N)c1.CC#CC(=O)O.CCN=C=NCCCN(C)C.Cl.N#C/N=C(\CCc1cccc(N)c1)CCc1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.[2H]C
InChIInChI=1S/C23H21N5O.C19H19N5.C8H17N3.C4H4O2.C2HF3O2.CH4.ClH/c1-2-4-22(29)28-20-6-3-5-17(15-20)7-9-19(27-16-24)10-8-18-11-13-25-23-21(18)12-14-26-23;20-13-24-17(6-4-14-2-1-3-16(21)12-14)7-5-15-8-10-22-19-18(15)9-11-23-19;1-4-9-8-10-6-5-7-11(2)3;1-2-3-4(5)6;3-2(4,5)1(6)7;;/h3,5-6,11-15H,7-10H2,1H3,(H,25,26)(H,28,29);1-3,8-12H,4-7,21H2,(H,22,23);4-7H2,1-3H3;1H3,(H,5,6);(H,6,7);1H4;1H/b27-19+;24-17+;;;;;/i;;;;;1D;
InChIKeyOCINVFSOIPBLAO-IXOCFUHSSA-N
MW1107.70 g/mol
LogP10.56
Rot. Bonds18

About [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride

[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 160657598) has the molecular formula C57H67ClF3N13O5 and a molecular weight of 1107.70 g/mol. Its IUPAC name is [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID160657598
Molecular FormulaC57H67ClF3N13O5
Molecular Weight1107.70 g/mol
Exact Mass1106.51
IUPAC Name[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC#CC(=O)Nc1cccc(CC/C(CCc2ccnc3[nH]ccc23)=N\C#N)c1.CC#CC(=O)O.CCN=C=NCCCN(C)C.Cl.N#C/N=C(\CCc1cccc(N)c1)CCc1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.[2H]C
InChIInChI=1S/C23H21N5O.C19H19N5.C8H17N3.C4H4O2.C2HF3O2.CH4.ClH/c1-2-4-22(29)28-20-6-3-5-17(15-20)7-9-19(27-16-24)10-8-18-11-13-25-23-21(18)12-14-26-23;20-13-24-17(6-4-14-2-1-3-16(21)12-14)7-5-15-8-10-22-19-18(15)9-11-23-19;1-4-9-8-10-6-5-7-11(2)3;1-2-3-4(5)6;3-2(4,5)1(6)7;;/h3,5-6,11-15H,7-10H2,1H3,(H,25,26)(H,28,29);1-3,8-12H,4-7,21H2,(H,22,23);4-7H2,1-3H3;1H3,(H,5,6);(H,6,7);1H4;1H/b27-19+;24-17+;;;;;/i;;;;;1D;
InChIKeyOCINVFSOIPBLAO-IXOCFUHSSA-N
XLogP10.56
TPSA287.34 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001107.70
LogP ≤ 510.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 67986358
N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 146401436
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Pyrrolopyrimidine, 13e
CID 24971383
1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride (CID 160657598) is [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride is CC#CC(=O)Nc1cccc(CC/C(CCc2ccnc3[nH]ccc23)=N\C#N)c1.CC#CC(=O)O.CCN=C=NCCCN(C)C.Cl.N#C/N=C(\CCc1cccc(N)c1)CCc1ccnc2[nH]ccc12.O=C(O)C(F)(F)F.[2H]C.
What is the InChIKey of [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is OCINVFSOIPBLAO-IXOCFUHSSA-N. The full InChI is InChI=1S/C23H21N5O.C19H19N5.C8H17N3.C4H4O2.C2HF3O2.CH4.ClH/c1-2-4-22(29)28-20-6-3-5-17(15-20)7-9-19(27-16-24)10-8-18-11-13-25-23-21(18)12-14-26-23;20-13-24-17(6-4-14-2-1-3-16(21)12-14)7-5-15-8-10-22-19-18(15)9-11-23-19;1-4-9-8-10-6-5-7-11(2)3;1-2-3-4(5)6;3-2(4,5)1(6)7;;/h3,5-6,11-15H,7-10H2,1H3,(H,25,26)(H,28,29);1-3,8-12H,4-7,21H2,(H,22,23);4-7H2,1-3H3;1H3,(H,5,6);(H,6,7);1H4;1H/b27-19+;24-17+;;;;;/i;;;;;1D;.
What are the key properties of [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride?
[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 1107.70 g/mol, XLogP of 10.56, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 160657598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).