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

C18H17F4N5O2 — CID 90680525

IUPACN-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C(F)(F)F)cc32)c1C
InChIInChI=1S/C18H17F4N5O2/c1-10-13(25-9-26-17(10)29-2)8-27-7-12(16(28)23-4-3-19)15-14(27)5-11(6-24-15)18(20,21)22/h5-7,9H,3-4,8H2,1-2H3,(H,23,28)
InChIKeyLBOQUYVGQPMAHM-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.91
Rot. Bonds6

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

N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90680525) has the molecular formula C18H17F4N5O2 and a molecular weight of 411.36 g/mol. Its IUPAC name is N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90680525
Molecular FormulaC18H17F4N5O2
Molecular Weight411.36 g/mol
Exact Mass411.13
IUPAC NameN-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C(F)(F)F)cc32)c1C
InChIInChI=1S/C18H17F4N5O2/c1-10-13(25-9-26-17(10)29-2)8-27-7-12(16(28)23-4-3-19)15-14(27)5-11(6-24-15)18(20,21)22/h5-7,9H,3-4,8H2,1-2H3,(H,23,28)
InChIKeyLBOQUYVGQPMAHM-UHFFFAOYSA-N
XLogP2.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide (CID 90680525) is N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide is COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C(F)(F)F)cc32)c1C.
What is the InChIKey of N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is LBOQUYVGQPMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O2/c1-10-13(25-9-26-17(10)29-2)8-27-7-12(16(28)23-4-3-19)15-14(27)5-11(6-24-15)18(20,21)22/h5-7,9H,3-4,8H2,1-2H3,(H,23,28).
What are the key properties of N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 411.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90680525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).