(4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide

C40H36Cl5F3N8O6S2 — CID 158619799

IUPAC(4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=Nc3cnc(Cl)cc3C2)cc1F.Nc1ccc(CO)c(F)c1.O=C(CCl)Nc1ccc(CO)c(F)c1.O=C(Cl)CCl.S=c1[nH]c2cnc(Cl)cc2[nH]1
InChIInChI=1S/C16H13ClFN3O2S.C9H9ClFNO2.C7H8FNO.C6H4ClN3S.C2H2Cl2O/c1-23-13-3-2-10(6-11(13)18)20-15(22)8-24-16-5-9-4-14(17)19-7-12(9)21-16;10-4-9(14)12-7-2-1-6(5-13)8(11)3-7;8-7-3-6(9)2-1-5(7)4-10;7-5-1-3-4(2-8-5)10-6(11)9-3;3-1-2(4)5/h2-4,6-7H,5,8H2,1H3,(H,20,22);1-3,13H,4-5H2,(H,12,14);1-3,10H,4,9H2;1-2H,(H2,9,10,11);1H2
InChIKeyHXVWAIUFTHBWGB-UHFFFAOYSA-N
MW1023.17 g/mol
LogP9.50
Rot. Bonds9

About (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide

(4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 158619799) has the molecular formula C40H36Cl5F3N8O6S2 and a molecular weight of 1023.17 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID158619799
Molecular FormulaC40H36Cl5F3N8O6S2
Molecular Weight1023.17 g/mol
Exact Mass1020.06
IUPAC Name(4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=Nc3cnc(Cl)cc3C2)cc1F.Nc1ccc(CO)c(F)c1.O=C(CCl)Nc1ccc(CO)c(F)c1.O=C(Cl)CCl.S=c1[nH]c2cnc(Cl)cc2[nH]1
InChIInChI=1S/C16H13ClFN3O2S.C9H9ClFNO2.C7H8FNO.C6H4ClN3S.C2H2Cl2O/c1-23-13-3-2-10(6-11(13)18)20-15(22)8-24-16-5-9-4-14(17)19-7-12(9)21-16;10-4-9(14)12-7-2-1-6(5-13)8(11)3-7;8-7-3-6(9)2-1-5(7)4-10;7-5-1-3-4(2-8-5)10-6(11)9-3;3-1-2(4)5/h2-4,6-7H,5,8H2,1H3,(H,20,22);1-3,13H,4-5H2,(H,12,14);1-3,10H,4,9H2;1-2H,(H2,9,10,11);1H2
InChIKeyHXVWAIUFTHBWGB-UHFFFAOYSA-N
XLogP9.50
TPSA220.70 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001023.17
LogP ≤ 59.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide (CID 158619799) is (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2=Nc3cnc(Cl)cc3C2)cc1F.Nc1ccc(CO)c(F)c1.O=C(CCl)Nc1ccc(CO)c(F)c1.O=C(Cl)CCl.S=c1[nH]c2cnc(Cl)cc2[nH]1.
What is the InChIKey of (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is HXVWAIUFTHBWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S.C9H9ClFNO2.C7H8FNO.C6H4ClN3S.C2H2Cl2O/c1-23-13-3-2-10(6-11(13)18)20-15(22)8-24-16-5-9-4-14(17)19-7-12(9)21-16;10-4-9(14)12-7-2-1-6(5-13)8(11)3-7;8-7-3-6(9)2-1-5(7)4-10;7-5-1-3-4(2-8-5)10-6(11)9-3;3-1-2(4)5/h2-4,6-7H,5,8H2,1H3,(H,20,22);1-3,13H,4-5H2,(H,12,14);1-3,10H,4,9H2;1-2H,(H2,9,10,11);1H2.
What are the key properties of (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide?
(4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 1023.17 g/mol, XLogP of 9.50, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluorophenyl)methanol;2-chloroacetyl chloride;6-chloro-1,3-dihydroimidazo[4,5-c]pyridine-2-thione;2-chloro-N-[3-fluoro-4-(hydroxymethyl)phenyl]acetamide;2-[(5-chloro-3H-pyrrolo[2,3-c]pyridin-2-yl)sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 158619799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).