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

C18H19F2N5O3 — CID 90467158

IUPACN-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC)c3C)c2c1
InChIInChI=1S/C18H19F2N5O3/c1-10-13(23-9-24-18(10)28-3)8-25-7-12(17(26)22-6-15(19)20)16-14(25)4-11(27-2)5-21-16/h4-5,7,9,15H,6,8H2,1-3H3,(H,22,26)
InChIKeyCMIWTYQTYONIPX-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.20
Rot. Bonds7

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

N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90467158) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90467158
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC NameN-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC)c3C)c2c1
InChIInChI=1S/C18H19F2N5O3/c1-10-13(23-9-24-18(10)28-3)8-25-7-12(17(26)22-6-15(19)20)16-14(25)4-11(27-2)5-21-16/h4-5,7,9,15H,6,8H2,1-3H3,(H,22,26)
InChIKeyCMIWTYQTYONIPX-UHFFFAOYSA-N
XLogP2.20
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Tba-7371
CID 72792692
1,5,6,7-Tetrahydro-1-methyl-2-[2-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]-4H-pyrrolo[3,2-c]pyridin-4-one
CID 25210579
1-Methyl-5-(2-{[5-(4-Methylpiperazin-1-Yl)-2-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 54759168
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280162
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958720
N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide
CID 139447554
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,2,3-tetramethylimidazo[4,5-b]pyridine-6-carboxamide
CID 10743446
2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166626802
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280168
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 25024123
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 25027076
N-(6-(pyrimidin-5-yloxy)pyridin-3-yl)-1H-indole-3-carboxamide
CID 44250360

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 90467158) is N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is COc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC)c3C)c2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is CMIWTYQTYONIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-10-13(23-9-24-18(10)28-3)8-25-7-12(17(26)22-6-15(19)20)16-14(25)4-11(27-2)5-21-16/h4-5,7,9,15H,6,8H2,1-3H3,(H,22,26).
What are the key properties of N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90467158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).