4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide

C23H26BrFN4O — CID 177301466

IUPAC4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc([C@H]2CCN(Cc3cc4c(Br)ccnc4n3C)C[C@H]2F)cc1
InChIInChI=1S/C23H26BrFN4O/c1-27(2)23(30)16-6-4-15(5-7-16)18-9-11-29(14-21(18)25)13-17-12-19-20(24)8-10-26-22(19)28(17)3/h4-8,10,12,18,21H,9,11,13-14H2,1-3H3/t18-,21-/m1/s1
InChIKeyKCVAHZLSAAVFIP-WIYYLYMNSA-N
MW473.39 g/mol
LogP4.37
Rot. Bonds4

About 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide

4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177301466) has the molecular formula C23H26BrFN4O and a molecular weight of 473.39 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID177301466
Molecular FormulaC23H26BrFN4O
Molecular Weight473.39 g/mol
Exact Mass472.13
IUPAC Name4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc([C@H]2CCN(Cc3cc4c(Br)ccnc4n3C)C[C@H]2F)cc1
InChIInChI=1S/C23H26BrFN4O/c1-27(2)23(30)16-6-4-15(5-7-16)18-9-11-29(14-21(18)25)13-17-12-19-20(24)8-10-26-22(19)28(17)3/h4-8,10,12,18,21H,9,11,13-14H2,1-3H3/t18-,21-/m1/s1
InChIKeyKCVAHZLSAAVFIP-WIYYLYMNSA-N
XLogP4.37
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide (CID 177301466) is 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc([C@H]2CCN(Cc3cc4c(Br)ccnc4n3C)C[C@H]2F)cc1.
What is the InChIKey of 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is KCVAHZLSAAVFIP-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H26BrFN4O/c1-27(2)23(30)16-6-4-15(5-7-16)18-9-11-29(14-21(18)25)13-17-12-19-20(24)8-10-26-22(19)28(17)3/h4-8,10,12,18,21H,9,11,13-14H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide?
4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 473.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3-fluoropiperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177301466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).