N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C22H23F2N5O5S — CID 134456300

IUPACN-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(C2COCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C22H23F2N5O5S/c1-35(31,32)16-8-12(15-10-33-6-7-34-15)4-5-13(16)25-14-9-17(27-22(30)11-2-3-11)26-20-18(14)28-21(29-20)19(23)24/h4-5,8-9,11,15,19H,2-3,6-7,10H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyZPPHUFCVFXKDBS-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.48
Rot. Bonds7

About N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456300) has the molecular formula C22H23F2N5O5S and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134456300
Molecular FormulaC22H23F2N5O5S
Molecular Weight507.52 g/mol
Exact Mass507.14
IUPAC NameN-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(C2COCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C22H23F2N5O5S/c1-35(31,32)16-8-12(15-10-33-6-7-34-15)4-5-13(16)25-14-9-17(27-22(30)11-2-3-11)26-20-18(14)28-21(29-20)19(23)24/h4-5,8-9,11,15,19H,2-3,6-7,10H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyZPPHUFCVFXKDBS-UHFFFAOYSA-N
XLogP3.48
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134455345
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134456108
N-[2-(difluoromethyl)-7-[4-(3-methylpyrazol-1-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455711
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(1,4,5-trimethylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456409
N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134512758
N-[7-(4-cyclopropyl-2-dimethylphosphorylanilino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455781
N-[7-(4-cyclobutyl-2-dimethylphosphanylanilino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
CID 142334720
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 142334432
7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455959
5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid
CID 163814155
cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 134455692
(2S)-N-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 134455921

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456300) is N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is CS(=O)(=O)c1cc(C2COCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is ZPPHUFCVFXKDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O5S/c1-35(31,32)16-8-12(15-10-33-6-7-34-15)4-5-13(16)25-14-9-17(27-22(30)11-2-3-11)26-20-18(14)28-21(29-20)19(23)24/h4-5,8-9,11,15,19H,2-3,6-7,10H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 507.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).