4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide

C17H18BrFN4O — CID 133441347

IUPAC4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1c(F)cc(Br)cc1N1CCC(CNc2ccccn2)C1
InChIInChI=1S/C17H18BrFN4O/c18-12-7-13(19)16(17(20)24)14(8-12)23-6-4-11(10-23)9-22-15-3-1-2-5-21-15/h1-3,5,7-8,11H,4,6,9-10H2,(H2,20,24)(H,21,22)
InChIKeyBHNGIYYIICDXAZ-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.02
Rot. Bonds5

About 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide

4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide (PubChem CID 133441347) has the molecular formula C17H18BrFN4O and a molecular weight of 393.26 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide
PubChem CID133441347
Molecular FormulaC17H18BrFN4O
Molecular Weight393.26 g/mol
Exact Mass392.06
IUPAC Name4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1c(F)cc(Br)cc1N1CCC(CNc2ccccn2)C1
InChIInChI=1S/C17H18BrFN4O/c18-12-7-13(19)16(17(20)24)14(8-12)23-6-4-11(10-23)9-22-15-3-1-2-5-21-15/h1-3,5,7-8,11H,4,6,9-10H2,(H2,20,24)(H,21,22)
InChIKeyBHNGIYYIICDXAZ-UHFFFAOYSA-N
XLogP3.02
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 133286080
N-[[1-(3-chloro-4-pyridinyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 122147269
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
4-bromo-2-fluoro-6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]benzamide
CID 133441512
5-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]imidazo[1,2-c]pyrimidine-7-carboxylic acid
CID 167929901
1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide
CID 100671321
N-[[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 86798079
N-[[(3S)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 99638683
4-bromo-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzamide
CID 133423334
2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133280258
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 61209300
4-bromo-2-fluoro-6-[4-(oxan-4-yloxy)piperidin-1-yl]benzamide
CID 133441567

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide (CID 133441347) is 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide is NC(=O)c1c(F)cc(Br)cc1N1CCC(CNc2ccccn2)C1.
What is the InChIKey of 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide?
The InChIKey is BHNGIYYIICDXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O/c18-12-7-13(19)16(17(20)24)14(8-12)23-6-4-11(10-23)9-22-15-3-1-2-5-21-15/h1-3,5,7-8,11H,4,6,9-10H2,(H2,20,24)(H,21,22).
What are the key properties of 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide?
4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide has a molecular weight of 393.26 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 133441347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).