1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane

C42H57F2N9S2 — CID 161306583

IUPAC1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane
SMILESC.CCN(CC)CC.NCc1cc(N)ccc1F.Nc1ccc(F)c(CCC(=S)CCc2ccnc3[nH]ccc23)c1.S=C=NCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C18H18FN3S.C9H7N3S.C7H9FN2.C6H15N.2CH4/c19-17-6-3-14(20)11-13(17)2-5-15(23)4-1-12-7-9-21-18-16(12)8-10-22-18;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;8-7-2-1-6(10)3-5(7)4-9;1-4-7(5-2)6-3;;/h3,6-11H,1-2,4-5,20H2,(H,21,22);1-4H,5H2,(H,11,12);1-3H,4,9-10H2;4-6H2,1-3H3;2*1H4/i;;;;1D;
InChIKeyVIICBXSTTACTOO-YGJXFZMTSA-N
MW791.12 g/mol
LogP9.87
Rot. Bonds12

About 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane

1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane (PubChem CID 161306583) has the molecular formula C42H57F2N9S2 and a molecular weight of 791.12 g/mol. Its IUPAC name is 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane.

Molecular Properties

Compound Name1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane
PubChem CID161306583
Molecular FormulaC42H57F2N9S2
Molecular Weight791.12 g/mol
Exact Mass790.42
IUPAC Name1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane
SMILESC.CCN(CC)CC.NCc1cc(N)ccc1F.Nc1ccc(F)c(CCC(=S)CCc2ccnc3[nH]ccc23)c1.S=C=NCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C18H18FN3S.C9H7N3S.C7H9FN2.C6H15N.2CH4/c19-17-6-3-14(20)11-13(17)2-5-15(23)4-1-12-7-9-21-18-16(12)8-10-22-18;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;8-7-2-1-6(10)3-5(7)4-9;1-4-7(5-2)6-3;;/h3,6-11H,1-2,4-5,20H2,(H,21,22);1-4H,5H2,(H,11,12);1-3H,4,9-10H2;4-6H2,1-3H3;2*1H4/i;;;;1D;
InChIKeyVIICBXSTTACTOO-YGJXFZMTSA-N
XLogP9.87
TPSA151.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.12
LogP ≤ 59.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
The IUPAC name of 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane (CID 161306583) is 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane.
What is the SMILES notation for 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
The canonical SMILES for 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane is C.CCN(CC)CC.NCc1cc(N)ccc1F.Nc1ccc(F)c(CCC(=S)CCc2ccnc3[nH]ccc23)c1.S=C=NCc1ccnc2[nH]ccc12.[2H]C.
What is the InChIKey of 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
The InChIKey is VIICBXSTTACTOO-YGJXFZMTSA-N. The full InChI is InChI=1S/C18H18FN3S.C9H7N3S.C7H9FN2.C6H15N.2CH4/c19-17-6-3-14(20)11-13(17)2-5-15(23)4-1-12-7-9-21-18-16(12)8-10-22-18;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;8-7-2-1-6(10)3-5(7)4-9;1-4-7(5-2)6-3;;/h3,6-11H,1-2,4-5,20H2,(H,21,22);1-4H,5H2,(H,11,12);1-3H,4,9-10H2;4-6H2,1-3H3;2*1H4/i;;;;1D;.
What are the key properties of 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane?
1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane has a molecular weight of 791.12 g/mol, XLogP of 9.87, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 161306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).