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4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C28H31FN6O — CID 177353861

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ncc(N)cc5F)ccnc4n3C)CC2)cc1
InChIInChI=1S/C28H31FN6O/c1-33(2)28(36)20-6-4-18(5-7-20)19-9-12-35(13-10-19)17-22-15-24-23(8-11-31-27(24)34(22)3)26-25(29)14-21(30)16-32-26/h4-8,11,14-16,19H,9-10,12-13,17,30H2,1-3H3
InChIKeyFPDYUFZWAXQLSH-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.44
Rot. Bonds5

About 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353861) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID177353861
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ncc(N)cc5F)ccnc4n3C)CC2)cc1
InChIInChI=1S/C28H31FN6O/c1-33(2)28(36)20-6-4-18(5-7-20)19-9-12-35(13-10-19)17-22-15-24-23(8-11-31-27(24)34(22)3)26-25(29)14-21(30)16-32-26/h4-8,11,14-16,19H,9-10,12-13,17,30H2,1-3H3
InChIKeyFPDYUFZWAXQLSH-UHFFFAOYSA-N
XLogP4.44
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353861) is 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ncc(N)cc5F)ccnc4n3C)CC2)cc1.
What is the InChIKey of 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is FPDYUFZWAXQLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O/c1-33(2)28(36)20-6-4-18(5-7-20)19-9-12-35(13-10-19)17-22-15-24-23(8-11-31-27(24)34(22)3)26-25(29)14-21(30)16-32-26/h4-8,11,14-16,19H,9-10,12-13,17,30H2,1-3H3.
What are the key properties of 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 486.60 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(5-amino-3-fluoro-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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