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

C23H25F2N5O4S — CID 134455489

IUPACN-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1nc2nc(NC(=O)C3CC3)cc(Nc3ccc(C4CCC(F)(F)CO4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C23H25F2N5O4S/c1-12-26-20-16(10-19(29-21(20)27-12)30-22(31)13-3-4-13)28-15-6-5-14(9-18(15)35(2,32)33)17-7-8-23(24,25)11-34-17/h5-6,9-10,13,17H,3-4,7-8,11H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyYTHXBYFKPHJKTH-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.25
Rot. Bonds6

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

N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455489) has the molecular formula C23H25F2N5O4S and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455489
Molecular FormulaC23H25F2N5O4S
Molecular Weight505.55 g/mol
Exact Mass505.16
IUPAC NameN-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1nc2nc(NC(=O)C3CC3)cc(Nc3ccc(C4CCC(F)(F)CO4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C23H25F2N5O4S/c1-12-26-20-16(10-19(29-21(20)27-12)30-22(31)13-3-4-13)28-15-6-5-14(9-18(15)35(2,32)33)17-7-8-23(24,25)11-34-17/h5-6,9-10,13,17H,3-4,7-8,11H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyYTHXBYFKPHJKTH-UHFFFAOYSA-N
XLogP4.25
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455489) is N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1nc2nc(NC(=O)C3CC3)cc(Nc3ccc(C4CCC(F)(F)CO4)cc3S(C)(=O)=O)c2[nH]1.
What is the InChIKey of N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is YTHXBYFKPHJKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4S/c1-12-26-20-16(10-19(29-21(20)27-12)30-22(31)13-3-4-13)28-15-6-5-14(9-18(15)35(2,32)33)17-7-8-23(24,25)11-34-17/h5-6,9-10,13,17H,3-4,7-8,11H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).