5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide

C21H20BrFN2O2 — CID 95781011

IUPAC5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide
SMILESCCCN(C(=O)c1ccc(Br)o1)[C@H](c1cccnc1)c1ccc(F)c(C)c1
InChIInChI=1S/C21H20BrFN2O2/c1-3-11-25(21(26)18-8-9-19(22)27-18)20(16-5-4-10-24-13-16)15-6-7-17(23)14(2)12-15/h4-10,12-13,20H,3,11H2,1-2H3/t20-/m0/s1
InChIKeyKDEXPMPHUZIBTG-FQEVSTJZSA-N
MW431.31 g/mol
LogP5.53
Rot. Bonds6

About 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide

5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide (PubChem CID 95781011) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide
PubChem CID95781011
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Name5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide
SMILESCCCN(C(=O)c1ccc(Br)o1)[C@H](c1cccnc1)c1ccc(F)c(C)c1
InChIInChI=1S/C21H20BrFN2O2/c1-3-11-25(21(26)18-8-9-19(22)27-18)20(16-5-4-10-24-13-16)15-6-7-17(23)14(2)12-15/h4-10,12-13,20H,3,11H2,1-2H3/t20-/m0/s1
InChIKeyKDEXPMPHUZIBTG-FQEVSTJZSA-N
XLogP5.53
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluorophenyl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide
CID 86935664
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide
CID 86935663
trans-(1R,2R)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-N-ethyl-2-methylcyclopropane-1-carboxamide
CID 124850594
N-[(S)-(2,4-difluorophenyl)-pyridin-3-ylmethyl]-N-ethylfuran-2-carboxamide
CID 124559510
2-bromo-5-[bromo-(4-fluoro-3-methylphenyl)methyl]furan
CID 79746986
5-chloro-N-ethyl-N-[(S)-(1-methylimidazol-2-yl)-pyridin-3-ylmethyl]furan-2-carboxamide
CID 95763382
3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007624
5-bromo-N-(2-chloroethyl)-N-propan-2-ylfuran-2-carboxamide
CID 63393502
5-chloro-N-methyl-N-(1-pyridin-3-ylethyl)furan-2-carboxamide
CID 86858321
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919
3-[(4-fluoro-3-methylphenyl)methyl]pyridine
CID 175091377
5-bromo-N,N-dibutylfuran-2-carboxamide
CID 3627667

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide (CID 95781011) is 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide is CCCN(C(=O)c1ccc(Br)o1)[C@H](c1cccnc1)c1ccc(F)c(C)c1.
What is the InChIKey of 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide?
The InChIKey is KDEXPMPHUZIBTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c1-3-11-25(21(26)18-8-9-19(22)27-18)20(16-5-4-10-24-13-16)15-6-7-17(23)14(2)12-15/h4-10,12-13,20H,3,11H2,1-2H3/t20-/m0/s1.
What are the key properties of 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide?
5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide has a molecular weight of 431.31 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide is sourced from PubChem (CID 95781011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).