N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C21H16BrF4N5O — CID 154987478

IUPACN-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cnc1N1CCCC1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C21H16BrF4N5O/c22-12-8-17(19(29-11-12)31-6-1-2-7-31)30-20(32)14-9-13(18-27-4-3-5-28-18)15(10-16(14)23)21(24,25)26/h3-5,8-11H,1-2,6-7H2,(H,30,32)
InChIKeyBWVGKUJFONLMFD-UHFFFAOYSA-N
MW510.29 g/mol
LogP5.31
Rot. Bonds4

About N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 154987478) has the molecular formula C21H16BrF4N5O and a molecular weight of 510.29 g/mol. Its IUPAC name is N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID154987478
Molecular FormulaC21H16BrF4N5O
Molecular Weight510.29 g/mol
Exact Mass509.05
IUPAC NameN-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cnc1N1CCCC1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C21H16BrF4N5O/c22-12-8-17(19(29-11-12)31-6-1-2-7-31)30-20(32)14-9-13(18-27-4-3-5-28-18)15(10-16(14)23)21(24,25)26/h3-5,8-11H,1-2,6-7H2,(H,30,32)
InChIKeyBWVGKUJFONLMFD-UHFFFAOYSA-N
XLogP5.31
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.29
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 154987478) is N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1cc(Br)cnc1N1CCCC1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is BWVGKUJFONLMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF4N5O/c22-12-8-17(19(29-11-12)31-6-1-2-7-31)30-20(32)14-9-13(18-27-4-3-5-28-18)15(10-16(14)23)21(24,25)26/h3-5,8-11H,1-2,6-7H2,(H,30,32).
What are the key properties of N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 510.29 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 154987478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).