6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane

C47H53F3N6O3S2 — CID 158940164

IUPAC6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane
SMILESC.C.NCCCC(=S)CCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1F)NCCCC(=S)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1F.[2H]CF
InChIInChI=1S/C22H20FN3OS.C13H17N3S.C9H5FO2.CH3F.2CH4/c23-20-6-2-1-4-17(20)8-10-21(27)24-13-3-5-18(28)9-7-16-11-14-25-22-19(16)12-15-26-22;14-7-1-2-11(17)4-3-10-5-8-15-13-12(10)6-9-16-13;10-8-4-2-1-3-7(8)5-6-9(11)12;1-2;;/h1-2,4,6,11-12,14-15H,3,5,7,9,13H2,(H,24,27)(H,25,26);5-6,8-9H,1-4,7,14H2,(H,15,16);1-4H,(H,11,12);1H3;2*1H4/i;;;1D;;
InChIKeyJKDLGEIHYKIERX-DLWAKCFRSA-N
MW872.11 g/mol
LogP9.68
Rot. Bonds13

About 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane

6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane (PubChem CID 158940164) has the molecular formula C47H53F3N6O3S2 and a molecular weight of 872.11 g/mol. Its IUPAC name is 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane.

Molecular Properties

Compound Name6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane
PubChem CID158940164
Molecular FormulaC47H53F3N6O3S2
Molecular Weight872.11 g/mol
Exact Mass871.36
IUPAC Name6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane
SMILESC.C.NCCCC(=S)CCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1F)NCCCC(=S)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1F.[2H]CF
InChIInChI=1S/C22H20FN3OS.C13H17N3S.C9H5FO2.CH3F.2CH4/c23-20-6-2-1-4-17(20)8-10-21(27)24-13-3-5-18(28)9-7-16-11-14-25-22-19(16)12-15-26-22;14-7-1-2-11(17)4-3-10-5-8-15-13-12(10)6-9-16-13;10-8-4-2-1-3-7(8)5-6-9(11)12;1-2;;/h1-2,4,6,11-12,14-15H,3,5,7,9,13H2,(H,24,27)(H,25,26);5-6,8-9H,1-4,7,14H2,(H,15,16);1-4H,(H,11,12);1H3;2*1H4/i;;;1D;;
InChIKeyJKDLGEIHYKIERX-DLWAKCFRSA-N
XLogP9.68
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.11
LogP ≤ 59.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid
CID 53313113
(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)-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
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
CID 155541608
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-benzylamide
CID 24861062
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid 3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-benzylamide
CID 59362403
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 59362406
N-[3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 90313607
N-[4-[3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]acetamide
CID 118237888
N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide
CID 58086697

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane?
The IUPAC name of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane (CID 158940164) is 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane.
What is the SMILES notation for 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane?
The canonical SMILES for 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane is C.C.NCCCC(=S)CCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1F)NCCCC(=S)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1F.[2H]CF.
What is the InChIKey of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane?
The InChIKey is JKDLGEIHYKIERX-DLWAKCFRSA-N. The full InChI is InChI=1S/C22H20FN3OS.C13H17N3S.C9H5FO2.CH3F.2CH4/c23-20-6-2-1-4-17(20)8-10-21(27)24-13-3-5-18(28)9-7-16-11-14-25-22-19(16)12-15-26-22;14-7-1-2-11(17)4-3-10-5-8-15-13-12(10)6-9-16-13;10-8-4-2-1-3-7(8)5-6-9(11)12;1-2;;/h1-2,4,6,11-12,14-15H,3,5,7,9,13H2,(H,24,27)(H,25,26);5-6,8-9H,1-4,7,14H2,(H,15,16);1-4H,(H,11,12);1H3;2*1H4/i;;;1D;;.
What are the key properties of 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane?
6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane has a molecular weight of 872.11 g/mol, XLogP of 9.68, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexane-3-thione;deuterio(fluoro)methane;3-(2-fluorophenyl)prop-2-ynoic acid;3-(2-fluorophenyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-sulfanylidenehexyl]prop-2-ynamide;methane is sourced from PubChem (CID 158940164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).