N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide

C27H38F2N4O5S — CID 134296966

IUPACN-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)CNS(C)(=O)=O)CC3(C)C)oc12
InChIInChI=1S/C27H38F2N4O5S/c1-25(2,3)18-13-19(17-7-9-27(28,29)10-8-17)31-20-14-21(38-23(18)20)24(35)33-12-11-32(16-26(33,4)5)22(34)15-30-39(6,36)37/h13-14,17,30H,7-12,15-16H2,1-6H3
InChIKeyYFCFVXQCQXLFHI-UHFFFAOYSA-N
MW568.69 g/mol
LogP4.03
Rot. Bonds5

About N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 134296966) has the molecular formula C27H38F2N4O5S and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID134296966
Molecular FormulaC27H38F2N4O5S
Molecular Weight568.69 g/mol
Exact Mass568.25
IUPAC NameN-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)CNS(C)(=O)=O)CC3(C)C)oc12
InChIInChI=1S/C27H38F2N4O5S/c1-25(2,3)18-13-19(17-7-9-27(28,29)10-8-17)31-20-14-21(38-23(18)20)24(35)33-12-11-32(16-26(33,4)5)22(34)15-30-39(6,36)37/h13-14,17,30H,7-12,15-16H2,1-6H3
InChIKeyYFCFVXQCQXLFHI-UHFFFAOYSA-N
XLogP4.03
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 134296966) is N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide is CC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)CNS(C)(=O)=O)CC3(C)C)oc12.
What is the InChIKey of N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is YFCFVXQCQXLFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N4O5S/c1-25(2,3)18-13-19(17-7-9-27(28,29)10-8-17)31-20-14-21(38-23(18)20)24(35)33-12-11-32(16-26(33,4)5)22(34)15-30-39(6,36)37/h13-14,17,30H,7-12,15-16H2,1-6H3.
What are the key properties of N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 568.69 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 134296966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).