1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone

C23H25F2N3O — CID 178185539

IUPAC1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
SMILESC[C@@H](N)C1CCC(C(=O)Cc2ccnc3[nH]c(-c4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C23H25F2N3O/c1-13(26)14-2-4-15(5-3-14)22(29)11-16-8-9-27-23-18(16)12-21(28-23)17-6-7-19(24)20(25)10-17/h6-10,12-15H,2-5,11,26H2,1H3,(H,27,28)/t13-,14?,15?/m1/s1
InChIKeyJNHBWYSDIOFWJL-WLYUNCDWSA-N
MW397.47 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone

1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone (PubChem CID 178185539) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
PubChem CID178185539
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
SMILESC[C@@H](N)C1CCC(C(=O)Cc2ccnc3[nH]c(-c4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C23H25F2N3O/c1-13(26)14-2-4-15(5-3-14)22(29)11-16-8-9-27-23-18(16)12-21(28-23)17-6-7-19(24)20(25)10-17/h6-10,12-15H,2-5,11,26H2,1H3,(H,27,28)/t13-,14?,15?/m1/s1
InChIKeyJNHBWYSDIOFWJL-WLYUNCDWSA-N
XLogP4.77
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone (CID 178185539) is 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone is C[C@@H](N)C1CCC(C(=O)Cc2ccnc3[nH]c(-c4ccc(F)c(F)c4)cc23)CC1.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
The InChIKey is JNHBWYSDIOFWJL-WLYUNCDWSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-13(26)14-2-4-15(5-3-14)22(29)11-16-8-9-27-23-18(16)12-21(28-23)17-6-7-19(24)20(25)10-17/h6-10,12-15H,2-5,11,26H2,1H3,(H,27,28)/t13-,14?,15?/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone has a molecular weight of 397.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 178185539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).