3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

C24H26F2N4O5S — CID 162358983

IUPAC3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cncc(OC(F)F)c4)cn(C4CCOCC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C24H26F2N4O5S/c1-24(4-7-36(32,33)14-24)29-22(31)16-9-20-21(28-11-16)19(13-30(20)17-2-5-34-6-3-17)15-8-18(12-27-10-15)35-23(25)26/h8-13,17,23H,2-7,14H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyZRMDVOUEQKQZIB-DEOSSOPVSA-N
MW520.56 g/mol
LogP3.36
Rot. Bonds6

About 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162358983) has the molecular formula C24H26F2N4O5S and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID162358983
Molecular FormulaC24H26F2N4O5S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cncc(OC(F)F)c4)cn(C4CCOCC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C24H26F2N4O5S/c1-24(4-7-36(32,33)14-24)29-22(31)16-9-20-21(28-11-16)19(13-30(20)17-2-5-34-6-3-17)15-8-18(12-27-10-15)35-23(25)26/h8-13,17,23H,2-7,14H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyZRMDVOUEQKQZIB-DEOSSOPVSA-N
XLogP3.36
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (CID 162358983) is 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cncc(OC(F)F)c4)cn(C4CCOCC4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is ZRMDVOUEQKQZIB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26F2N4O5S/c1-24(4-7-36(32,33)14-24)29-22(31)16-9-20-21(28-11-16)19(13-30(20)17-2-5-34-6-3-17)15-8-18(12-27-10-15)35-23(25)26/h8-13,17,23H,2-7,14H2,1H3,(H,29,31)/t24-/m0/s1.
What are the key properties of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).