4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide

C22H23BrF2N4O — CID 177353455

IUPAC4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)c(C2CCN(Cc3cc4c(Br)ccnc4[nH]3)CC2)c(F)c1
InChIInChI=1S/C22H23BrF2N4O/c1-28(2)22(30)14-9-18(24)20(19(25)10-14)13-4-7-29(8-5-13)12-15-11-16-17(23)3-6-26-21(16)27-15/h3,6,9-11,13H,4-5,7-8,12H2,1-2H3,(H,26,27)
InChIKeyZACLQBVLDBNOSA-UHFFFAOYSA-N
MW477.35 g/mol
LogP4.68
Rot. Bonds4

About 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide

4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide (PubChem CID 177353455) has the molecular formula C22H23BrF2N4O and a molecular weight of 477.35 g/mol. Its IUPAC name is 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide
PubChem CID177353455
Molecular FormulaC22H23BrF2N4O
Molecular Weight477.35 g/mol
Exact Mass476.10
IUPAC Name4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)c(C2CCN(Cc3cc4c(Br)ccnc4[nH]3)CC2)c(F)c1
InChIInChI=1S/C22H23BrF2N4O/c1-28(2)22(30)14-9-18(24)20(19(25)10-14)13-4-7-29(8-5-13)12-15-11-16-17(23)3-6-26-21(16)27-15/h3,6,9-11,13H,4-5,7-8,12H2,1-2H3,(H,26,27)
InChIKeyZACLQBVLDBNOSA-UHFFFAOYSA-N
XLogP4.68
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide (CID 177353455) is 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)c(C2CCN(Cc3cc4c(Br)ccnc4[nH]3)CC2)c(F)c1.
What is the InChIKey of 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?
The InChIKey is ZACLQBVLDBNOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O/c1-28(2)22(30)14-9-18(24)20(19(25)10-14)13-4-7-29(8-5-13)12-15-11-16-17(23)3-6-26-21(16)27-15/h3,6,9-11,13H,4-5,7-8,12H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?
4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide has a molecular weight of 477.35 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 177353455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).