N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide

C19H18F2N6O2 — CID 156700583

IUPACN-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCC(F)(F)C#N)c3ncc(C)cc32)c1C
InChIInChI=1S/C19H18F2N6O2/c1-11-4-15-16(23-5-11)13(17(28)24-9-19(20,21)8-22)6-27(15)7-14-12(2)18(29-3)26-10-25-14/h4-6,10H,7,9H2,1-3H3,(H,24,28)
InChIKeyHJFUHPFQMIUUAL-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.39
Rot. Bonds6

About N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide

N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 156700583) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID156700583
Molecular FormulaC19H18F2N6O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC NameN-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCC(F)(F)C#N)c3ncc(C)cc32)c1C
InChIInChI=1S/C19H18F2N6O2/c1-11-4-15-16(23-5-11)13(17(28)24-9-19(20,21)8-22)6-27(15)7-14-12(2)18(29-3)26-10-25-14/h4-6,10H,7,9H2,1-3H3,(H,24,28)
InChIKeyHJFUHPFQMIUUAL-UHFFFAOYSA-N
XLogP2.39
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 156700583) is N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide is COc1ncnc(Cn2cc(C(=O)NCC(F)(F)C#N)c3ncc(C)cc32)c1C.
What is the InChIKey of N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is HJFUHPFQMIUUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c1-11-4-15-16(23-5-11)13(17(28)24-9-19(20,21)8-22)6-27(15)7-14-12(2)18(29-3)26-10-25-14/h4-6,10H,7,9H2,1-3H3,(H,24,28).
What are the key properties of N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 156700583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).