N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane

C50H61F2N9O2S2 — CID 157215970

IUPACN-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane
SMILESC.CCN(CC)CC.NCCNC(=O)C#Cc1ccc(F)cc1.O=C(C#Cc1ccc(F)cc1)NCCCC(=S)CCc1ccnc2[nH]ccc12.S=C=NCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C22H20FN3OS.C11H11FN2O.C9H7N3S.C6H15N.2CH4/c23-18-7-3-16(4-8-18)5-10-21(27)24-13-1-2-19(28)9-6-17-11-14-25-22-20(17)12-15-26-22;12-10-4-1-9(2-5-10)3-6-11(15)14-8-7-13;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;1-4-7(5-2)6-3;;/h3-4,7-8,11-12,14-15H,1-2,6,9,13H2,(H,24,27)(H,25,26);1-2,4-5H,7-8,13H2,(H,14,15);1-4H,5H2,(H,11,12);4-6H2,1-3H3;2*1H4/i;;;;1D;
InChIKeyASKOKULIQIVVIH-YGJXFZMTSA-N
MW923.24 g/mol
LogP8.99
Rot. Bonds14

About N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane

N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane (PubChem CID 157215970) has the molecular formula C50H61F2N9O2S2 and a molecular weight of 923.24 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane
PubChem CID157215970
Molecular FormulaC50H61F2N9O2S2
Molecular Weight923.24 g/mol
Exact Mass922.44
IUPAC NameN-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane
SMILESC.CCN(CC)CC.NCCNC(=O)C#Cc1ccc(F)cc1.O=C(C#Cc1ccc(F)cc1)NCCCC(=S)CCc1ccnc2[nH]ccc12.S=C=NCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C22H20FN3OS.C11H11FN2O.C9H7N3S.C6H15N.2CH4/c23-18-7-3-16(4-8-18)5-10-21(27)24-13-1-2-19(28)9-6-17-11-14-25-22-20(17)12-15-26-22;12-10-4-1-9(2-5-10)3-6-11(15)14-8-7-13;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;1-4-7(5-2)6-3;;/h3-4,7-8,11-12,14-15H,1-2,6,9,13H2,(H,24,27)(H,25,26);1-2,4-5H,7-8,13H2,(H,14,15);1-4H,5H2,(H,11,12);4-6H2,1-3H3;2*1H4/i;;;;1D;
InChIKeyASKOKULIQIVVIH-YGJXFZMTSA-N
XLogP8.99
TPSA157.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.24
LogP ≤ 58.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane with MolForge

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Related Compounds

6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 12968335
2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 57344310
Pyrrolopyrimidine, 13e
CID 24971383
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 134138839
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-3-ylethyl)prop-2-enamide
CID 134140139
(E)-4-(dimethylamino)-N-[[3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenyl]methyl]but-2-enamide
CID 137644489
N-[3-[4-[4-(4-fluorophenyl)-2-phenyl-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propanamide
CID 137649110
N-[[3-[4-[4-(4-fluorophenyl)-2-phenyl-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
CID 137660335
N-[[3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenyl]methyl]prop-2-enamide
CID 137661698
(E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155516775
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155529891
1-[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-methylimidazo[4,5-c]pyridin-2-one
CID 155538967

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
The IUPAC name of N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane (CID 157215970) is N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane.
What is the SMILES notation for N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
The canonical SMILES for N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane is C.CCN(CC)CC.NCCNC(=O)C#Cc1ccc(F)cc1.O=C(C#Cc1ccc(F)cc1)NCCCC(=S)CCc1ccnc2[nH]ccc12.S=C=NCc1ccnc2[nH]ccc12.[2H]C.
What is the InChIKey of N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
The InChIKey is ASKOKULIQIVVIH-YGJXFZMTSA-N. The full InChI is InChI=1S/C22H20FN3OS.C11H11FN2O.C9H7N3S.C6H15N.2CH4/c23-18-7-3-16(4-8-18)5-10-21(27)24-13-1-2-19(28)9-6-17-11-14-25-22-20(17)12-15-26-22;12-10-4-1-9(2-5-10)3-6-11(15)14-8-7-13;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;1-4-7(5-2)6-3;;/h3-4,7-8,11-12,14-15H,1-2,6,9,13H2,(H,24,27)(H,25,26);1-2,4-5H,7-8,13H2,(H,14,15);1-4H,5H2,(H,11,12);4-6H2,1-3H3;2*1H4/i;;;;1D;.
What are the key properties of N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane has a molecular weight of 923.24 g/mol, XLogP of 8.99, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(4-fluorophenyl)prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;3-(4-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 157215970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).