cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C28H33FN6O5S — CID 134455905

IUPACcis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1nc2c(Nc3ccc(C4=NC(C)(C)CO4)cc3S(C)(=O)=O)cc(NC(=O)[C@H]3C[C@H]3F)nc2n1C1CCCCO1
InChIInChI=1S/C28H33FN6O5S/c1-15-30-24-20(31-19-9-8-16(11-21(19)41(4,37)38)27-34-28(2,3)14-40-27)13-22(33-26(36)17-12-18(17)29)32-25(24)35(15)23-7-5-6-10-39-23/h8-9,11,13,17-18,23H,5-7,10,12,14H2,1-4H3,(H2,31,32,33,36)/t17-,18+,23?/m0/s1
InChIKeyCNWAROJLCCLHAU-BSKKSYLPSA-N
MW584.67 g/mol
LogP4.44
Rot. Bonds7

About cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134455905) has the molecular formula C28H33FN6O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134455905
Molecular FormulaC28H33FN6O5S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Namecis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1nc2c(Nc3ccc(C4=NC(C)(C)CO4)cc3S(C)(=O)=O)cc(NC(=O)[C@H]3C[C@H]3F)nc2n1C1CCCCO1
InChIInChI=1S/C28H33FN6O5S/c1-15-30-24-20(31-19-9-8-16(11-21(19)41(4,37)38)27-34-28(2,3)14-40-27)13-22(33-26(36)17-12-18(17)29)32-25(24)35(15)23-7-5-6-10-39-23/h8-9,11,13,17-18,23H,5-7,10,12,14H2,1-4H3,(H2,31,32,33,36)/t17-,18+,23?/m0/s1
InChIKeyCNWAROJLCCLHAU-BSKKSYLPSA-N
XLogP4.44
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 134455905) is cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is Cc1nc2c(Nc3ccc(C4=NC(C)(C)CO4)cc3S(C)(=O)=O)cc(NC(=O)[C@H]3C[C@H]3F)nc2n1C1CCCCO1.
What is the InChIKey of cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is CNWAROJLCCLHAU-BSKKSYLPSA-N. The full InChI is InChI=1S/C28H33FN6O5S/c1-15-30-24-20(31-19-9-8-16(11-21(19)41(4,37)38)27-34-28(2,3)14-40-27)13-22(33-26(36)17-12-18(17)29)32-25(24)35(15)23-7-5-6-10-39-23/h8-9,11,13,17-18,23H,5-7,10,12,14H2,1-4H3,(H2,31,32,33,36)/t17-,18+,23?/m0/s1.
What are the key properties of cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).