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

C20H22FN5O2 — CID 90680526

IUPAC6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C4CC4)cc32)c1C
InChIInChI=1S/C20H22FN5O2/c1-12-16(24-11-25-20(12)28-2)10-26-9-15(19(27)22-6-5-21)18-17(26)7-14(8-23-18)13-3-4-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,22,27)
InChIKeyISXLOBGXBNYFOQ-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.77
Rot. Bonds7

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

6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90680526) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90680526
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C4CC4)cc32)c1C
InChIInChI=1S/C20H22FN5O2/c1-12-16(24-11-25-20(12)28-2)10-26-9-15(19(27)22-6-5-21)18-17(26)7-14(8-23-18)13-3-4-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,22,27)
InChIKeyISXLOBGXBNYFOQ-UHFFFAOYSA-N
XLogP2.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 90680526) is 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C4CC4)cc32)c1C.
What is the InChIKey of 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is ISXLOBGXBNYFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-12-16(24-11-25-20(12)28-2)10-26-9-15(19(27)22-6-5-21)18-17(26)7-14(8-23-18)13-3-4-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,22,27).
What are the key properties of 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90680526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).