[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine

C23H20F4N7O- — CID 158578459

IUPAC[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine
SMILES[NH-]C1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1.c1cnc2nc[nH]c2c1
InChIInChI=1S/C17H15F4N4O.C6H5N3/c18-10-1-4-14(13(7-10)17(19,20)21)25-12-3-2-11(23-9-12)8-24-15(26)16(22)5-6-16;1-2-5-6(7-3-1)9-4-8-5/h1-4,7,9,22,25H,5-6,8H2,(H,24,26);1-4H,(H,7,8,9)/q-1;
InChIKeyHSYLVQXVHHWEDW-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.14
Rot. Bonds5

About [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine

[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine (PubChem CID 158578459) has the molecular formula C23H20F4N7O- and a molecular weight of 486.45 g/mol. Its IUPAC name is [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine
PubChem CID158578459
Molecular FormulaC23H20F4N7O-
Molecular Weight486.45 g/mol
Exact Mass486.17
IUPAC Name[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine
SMILES[NH-]C1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1.c1cnc2nc[nH]c2c1
InChIInChI=1S/C17H15F4N4O.C6H5N3/c18-10-1-4-14(13(7-10)17(19,20)21)25-12-3-2-11(23-9-12)8-24-15(26)16(22)5-6-16;1-2-5-6(7-3-1)9-4-8-5/h1-4,7,9,22,25H,5-6,8H2,(H,24,26);1-4H,(H,7,8,9)/q-1;
InChIKeyHSYLVQXVHHWEDW-UHFFFAOYSA-N
XLogP5.14
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496228
1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 67539333
1-[2-(5-chloro-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 153025765
N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159191125
N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide
CID 123480655
1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 162213924
(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497334
3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolane-2-carboxylic acid
CID 150434405
1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 67541914
N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 158536286
N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 46899050
[6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497198

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine?
The IUPAC name of [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine (CID 158578459) is [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine?
The canonical SMILES for [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine is [NH-]C1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1.c1cnc2nc[nH]c2c1.
What is the InChIKey of [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine?
The InChIKey is HSYLVQXVHHWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N4O.C6H5N3/c18-10-1-4-14(13(7-10)17(19,20)21)25-12-3-2-11(23-9-12)8-24-15(26)16(22)5-6-16;1-2-5-6(7-3-1)9-4-8-5/h1-4,7,9,22,25H,5-6,8H2,(H,24,26);1-4H,(H,7,8,9)/q-1;.
What are the key properties of [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine?
[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine has a molecular weight of 486.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]azanide;1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 158578459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).