1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C29H37F2N5O3S — CID 166177702

IUPAC1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC(F)F)C3)CC2)c2ncccc12
InChIInChI=1S/C29H37F2N5O3S/c1-16-12-24(40-4)23(27(37)34-16)13-33-28(38)25-18(3)36(26-22(25)6-5-11-32-26)17(2)19-7-9-20(10-8-19)35-14-21(15-35)39-29(30)31/h5-6,11-12,17,19-21,23,29H,7-10,13-15H2,1-4H3,(H,33,38)/t17-,19?,20?,23?/m1/s1
InChIKeyCTHDJQWETJLVLL-WEYFRBKDSA-N
MW573.71 g/mol
LogP4.98
Rot. Bonds9

About 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 166177702) has the molecular formula C29H37F2N5O3S and a molecular weight of 573.71 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID166177702
Molecular FormulaC29H37F2N5O3S
Molecular Weight573.71 g/mol
Exact Mass573.26
IUPAC Name1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC(F)F)C3)CC2)c2ncccc12
InChIInChI=1S/C29H37F2N5O3S/c1-16-12-24(40-4)23(27(37)34-16)13-33-28(38)25-18(3)36(26-22(25)6-5-11-32-26)17(2)19-7-9-20(10-8-19)35-14-21(15-35)39-29(30)31/h5-6,11-12,17,19-21,23,29H,7-10,13-15H2,1-4H3,(H,33,38)/t17-,19?,20?,23?/m1/s1
InChIKeyCTHDJQWETJLVLL-WEYFRBKDSA-N
XLogP4.98
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 166177702) is 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC(F)F)C3)CC2)c2ncccc12.
What is the InChIKey of 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is CTHDJQWETJLVLL-WEYFRBKDSA-N. The full InChI is InChI=1S/C29H37F2N5O3S/c1-16-12-24(40-4)23(27(37)34-16)13-33-28(38)25-18(3)36(26-22(25)6-5-11-32-26)17(2)19-7-9-20(10-8-19)35-14-21(15-35)39-29(30)31/h5-6,11-12,17,19-21,23,29H,7-10,13-15H2,1-4H3,(H,33,38)/t17-,19?,20?,23?/m1/s1.
What are the key properties of 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 573.71 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 166177702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).