N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C22H21F2N7O3S — CID 134455704

IUPACN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H21F2N7O3S/c1-31-10-25-9-15(31)12-5-6-13(16(7-12)35(2,33)34)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyZCUCRJJNZBHNJX-UHFFFAOYSA-N
MW501.52 g/mol
LogP3.79
Rot. Bonds7

About N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455704) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455704
Molecular FormulaC22H21F2N7O3S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC NameN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H21F2N7O3S/c1-31-10-25-9-15(31)12-5-6-13(16(7-12)35(2,33)34)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyZCUCRJJNZBHNJX-UHFFFAOYSA-N
XLogP3.79
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455704) is N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cn1cncc1-c1ccc(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is ZCUCRJJNZBHNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-31-10-25-9-15(31)12-5-6-13(16(7-12)35(2,33)34)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 501.52 g/mol, XLogP of 3.79, 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-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).