4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

C53H46BrF6N11OS2 — CID 165103819

IUPAC4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESFC1(F)CCN(C(=S)c2cnc3[nH]ccc3c2)CC1.N#Cc1ccc(Br)cc1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.[C-]#[N+]c1ccc(-n2ccc3cc(C(=S)N4CCC(F)(F)CC4)cnc32)cc1
InChIInChI=1S/C20H16F2N4S.C13H13F2N3O.C13H13F2N3S.C7H4BrN/c1-23-16-2-4-17(5-3-16)26-9-6-14-12-15(13-24-18(14)26)19(27)25-10-7-20(21,22)8-11-25;2*14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;8-7-3-1-6(5-9)2-4-7/h2-6,9,12-13H,7-8,10-11H2;2*1,4,7-8H,2-3,5-6H2,(H,16,17);1-4H
InChIKeyYULFGUADJGQQGY-UHFFFAOYSA-N
MW1111.05 g/mol
LogP12.71
Rot. Bonds4

About 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (PubChem CID 165103819) has the molecular formula C53H46BrF6N11OS2 and a molecular weight of 1111.05 g/mol. Its IUPAC name is 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
PubChem CID165103819
Molecular FormulaC53H46BrF6N11OS2
Molecular Weight1111.05 g/mol
Exact Mass1109.24
IUPAC Name4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESFC1(F)CCN(C(=S)c2cnc3[nH]ccc3c2)CC1.N#Cc1ccc(Br)cc1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.[C-]#[N+]c1ccc(-n2ccc3cc(C(=S)N4CCC(F)(F)CC4)cnc32)cc1
InChIInChI=1S/C20H16F2N4S.C13H13F2N3O.C13H13F2N3S.C7H4BrN/c1-23-16-2-4-17(5-3-16)26-9-6-14-12-15(13-24-18(14)26)19(27)25-10-7-20(21,22)8-11-25;2*14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;8-7-3-1-6(5-9)2-4-7/h2-6,9,12-13H,7-8,10-11H2;2*1,4,7-8H,2-3,5-6H2,(H,16,17);1-4H
InChIKeyYULFGUADJGQQGY-UHFFFAOYSA-N
XLogP12.71
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.05
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone with MolForge

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Related Compounds

2-(5-bromo-3-pyridinyl)-2-methylpropanenitrile;2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide;(4,4-difluoropiperidin-1-yl)-[1-[5-(2-isocyanopropan-2-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 165007407
4-bromopyridine-2-carbonitrile;N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methylamino]pyridine-3-carboxamide;3-iodo-1-phenylpyrrolo[2,3-b]pyridine;methane;4-(1-phenylpyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonitrile;[4-(1-phenylpyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methanamine;tris(sulfur dioxide)
CID 157573364
4-bromopyridine-2-carbonitrile;N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methylamino]pyridine-3-carboxamide;3-iodo-1-phenylpyrrolo[2,3-b]pyridine;4-(1-phenylpyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonitrile;[4-(1-phenylpyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methanamine;tris(sulfur dioxide)
CID 160920865
4-bromobenzonitrile;4-fluoropiperidine;4-[5-(4-fluoropiperidine-1-carbonyl)-4-methylpyrrolo[2,3-b]pyridin-1-yl]benzamide;(4-fluoropiperidin-1-yl)-[1-(4-isocyanophenyl)-4-methylpyrrolo[2,3-b]pyridin-5-yl]methanone;(4-fluoropiperidin-1-yl)-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 164962566

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The IUPAC name of 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (CID 165103819) is 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.
What is the SMILES notation for 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The canonical SMILES for 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is FC1(F)CCN(C(=S)c2cnc3[nH]ccc3c2)CC1.N#Cc1ccc(Br)cc1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.[C-]#[N+]c1ccc(-n2ccc3cc(C(=S)N4CCC(F)(F)CC4)cnc32)cc1.
What is the InChIKey of 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The InChIKey is YULFGUADJGQQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4S.C13H13F2N3O.C13H13F2N3S.C7H4BrN/c1-23-16-2-4-17(5-3-16)26-9-6-14-12-15(13-24-18(14)26)19(27)25-10-7-20(21,22)8-11-25;2*14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;8-7-3-1-6(5-9)2-4-7/h2-6,9,12-13H,7-8,10-11H2;2*1,4,7-8H,2-3,5-6H2,(H,16,17);1-4H.
What are the key properties of 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone has a molecular weight of 1111.05 g/mol, XLogP of 12.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzonitrile;(4,4-difluoropiperidin-1-yl)-[1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanethione;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is sourced from PubChem (CID 165103819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).