methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate

C21H19F2N5O2 — CID 166815092

IUPACmethyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)nc(-c1cc3ccc([C@@H](C)N)nc3[nH]1)n2[C@@H]1C[C@H]1F
InChIInChI=1S/C21H19F2N5O2/c1-9(24)14-4-3-10-6-16(26-19(10)25-14)20-27-15-7-11(21(29)30-2)5-13(23)18(15)28(20)17-8-12(17)22/h3-7,9,12,17H,8,24H2,1-2H3,(H,25,26)/t9-,12-,17-/m1/s1
InChIKeyUFLCPGFHFUYYNQ-OGTWGDGJSA-N
MW411.41 g/mol
LogP3.81
Rot. Bonds4

About methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate

methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate (PubChem CID 166815092) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate
PubChem CID166815092
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Namemethyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)nc(-c1cc3ccc([C@@H](C)N)nc3[nH]1)n2[C@@H]1C[C@H]1F
InChIInChI=1S/C21H19F2N5O2/c1-9(24)14-4-3-10-6-16(26-19(10)25-14)20-27-15-7-11(21(29)30-2)5-13(23)18(15)28(20)17-8-12(17)22/h3-7,9,12,17H,8,24H2,1-2H3,(H,25,26)/t9-,12-,17-/m1/s1
InChIKeyUFLCPGFHFUYYNQ-OGTWGDGJSA-N
XLogP3.81
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate (CID 166815092) is methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate is COC(=O)c1cc(F)c2c(c1)nc(-c1cc3ccc([C@@H](C)N)nc3[nH]1)n2[C@@H]1C[C@H]1F.
What is the InChIKey of methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate?
The InChIKey is UFLCPGFHFUYYNQ-OGTWGDGJSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-9(24)14-4-3-10-6-16(26-19(10)25-14)20-27-15-7-11(21(29)30-2)5-13(23)18(15)28(20)17-8-12(17)22/h3-7,9,12,17H,8,24H2,1-2H3,(H,25,26)/t9-,12-,17-/m1/s1.
What are the key properties of methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate?
methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(1R)-1-aminoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166815092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).