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

C18H19F2N5O2 — CID 90467013

IUPACN-(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)c3ncc(C)cc32)c1C
InChIInChI=1S/C18H19F2N5O2/c1-10-4-14-16(21-5-10)12(17(26)22-6-15(19)20)7-25(14)8-13-11(2)18(27-3)24-9-23-13/h4-5,7,9,15H,6,8H2,1-3H3,(H,22,26)
InChIKeyHAXIOICGNCICAB-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.49
Rot. Bonds6

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

N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90467013) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90467013
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC NameN-(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)c3ncc(C)cc32)c1C
InChIInChI=1S/C18H19F2N5O2/c1-10-4-14-16(21-5-10)12(17(26)22-6-15(19)20)7-25(14)8-13-11(2)18(27-3)24-9-23-13/h4-5,7,9,15H,6,8H2,1-3H3,(H,22,26)
InChIKeyHAXIOICGNCICAB-UHFFFAOYSA-N
XLogP2.49
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 90467013) is N-(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-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(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)c3ncc(C)cc32)c1C.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is HAXIOICGNCICAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c1-10-4-14-16(21-5-10)12(17(26)22-6-15(19)20)7-25(14)8-13-11(2)18(27-3)24-9-23-13/h4-5,7,9,15H,6,8H2,1-3H3,(H,22,26).
What are the key properties of N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90467013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).