benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

C76H62F3N11O7S2-2 — CID 157416382

IUPACbenzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESNc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C(Cc1cccc(F)c1)Cc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C(Cc1cccc(F)c1)Cc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C=Nc1cccc(F)c1.O=S([O-])c1ccccc1.O=S([O-])c1ccccc1
InChIInChI=1S/2C22H18FN3O.C13H12N4.C7H4FNO.2C6H6O2S/c2*23-18-4-1-3-15(10-18)11-20(27)12-19-7-6-16(13-25-19)9-17-14-26-22-21(17)5-2-8-24-22;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;8-6-2-1-3-7(4-6)9-5-10;2*7-9(8)6-4-2-1-3-5-6/h2*1-8,10,13-14H,9,11-12H2,(H,24,26);1-5,7-8H,6H2,(H2,14,16)(H,15,17);1-4H;2*1-5H,(H,7,8)/p-2
InChIKeyMYQABCKJBVFRMH-UHFFFAOYSA-L
MW1362.53 g/mol
LogP13.86
Rot. Bonds17

About benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 157416382) has the molecular formula C76H62F3N11O7S2-2 and a molecular weight of 1362.53 g/mol. Its IUPAC name is benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Namebenzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID157416382
Molecular FormulaC76H62F3N11O7S2-2
Molecular Weight1362.53 g/mol
Exact Mass1361.42
IUPAC Namebenzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESNc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C(Cc1cccc(F)c1)Cc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C(Cc1cccc(F)c1)Cc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C=Nc1cccc(F)c1.O=S([O-])c1ccccc1.O=S([O-])c1ccccc1
InChIInChI=1S/2C22H18FN3O.C13H12N4.C7H4FNO.2C6H6O2S/c2*23-18-4-1-3-15(10-18)11-20(27)12-19-7-6-16(13-25-19)9-17-14-26-22-21(17)5-2-8-24-22;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;8-6-2-1-3-7(4-6)9-5-10;2*7-9(8)6-4-2-1-3-5-6/h2*1-8,10,13-14H,9,11-12H2,(H,24,26);1-5,7-8H,6H2,(H2,14,16)(H,15,17);1-4H;2*1-5H,(H,7,8)/p-2
InChIKeyMYQABCKJBVFRMH-UHFFFAOYSA-L
XLogP13.86
TPSA294.56 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.53
LogP ≤ 513.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[[6-[2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442263
1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone
CID 58442266
1-phenyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]ethanone
CID 58065947
N-(2-phenylethyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 25151533
3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
CID 159400183
[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium
CID 174729385
3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442205
3-[(3-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58086816
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 91262595
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine
CID 141359883
N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 25024887

Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (CID 157416382) is benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is Nc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C(Cc1cccc(F)c1)Cc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C(Cc1cccc(F)c1)Cc1ccc(Cc2c[nH]c3ncccc23)cn1.O=C=Nc1cccc(F)c1.O=S([O-])c1ccccc1.O=S([O-])c1ccccc1.
What is the InChIKey of benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is MYQABCKJBVFRMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H18FN3O.C13H12N4.C7H4FNO.2C6H6O2S/c2*23-18-4-1-3-15(10-18)11-20(27)12-19-7-6-16(13-25-19)9-17-14-26-22-21(17)5-2-8-24-22;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;8-6-2-1-3-7(4-6)9-5-10;2*7-9(8)6-4-2-1-3-5-6/h2*1-8,10,13-14H,9,11-12H2,(H,24,26);1-5,7-8H,6H2,(H2,14,16)(H,15,17);1-4H;2*1-5H,(H,7,8)/p-2.
What are the key properties of benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 1362.53 g/mol, XLogP of 13.86, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfinate;1-fluoro-3-isocyanatobenzene;bis(1-(3-fluorophenyl)-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]propan-2-one);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 157416382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).