3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide

C22H25BrFN3O — CID 146455945

IUPAC3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide
SMILESCc1cc([C@@H](NC(=O)c2cc(CBr)cc(N3CCCC3)c2)C2CC2)ncc1F
InChIInChI=1S/C22H25BrFN3O/c1-14-8-20(25-13-19(14)24)21(16-4-5-16)26-22(28)17-9-15(12-23)10-18(11-17)27-6-2-3-7-27/h8-11,13,16,21H,2-7,12H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyXBYPBFQYIDWJDH-NRFANRHFSA-N
MW446.36 g/mol
LogP4.91
Rot. Bonds6

About 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide

3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide (PubChem CID 146455945) has the molecular formula C22H25BrFN3O and a molecular weight of 446.36 g/mol. Its IUPAC name is 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide
PubChem CID146455945
Molecular FormulaC22H25BrFN3O
Molecular Weight446.36 g/mol
Exact Mass445.12
IUPAC Name3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide
SMILESCc1cc([C@@H](NC(=O)c2cc(CBr)cc(N3CCCC3)c2)C2CC2)ncc1F
InChIInChI=1S/C22H25BrFN3O/c1-14-8-20(25-13-19(14)24)21(16-4-5-16)26-22(28)17-9-15(12-23)10-18(11-17)27-6-2-3-7-27/h8-11,13,16,21H,2-7,12H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyXBYPBFQYIDWJDH-NRFANRHFSA-N
XLogP4.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide
CID 146455947
3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide
CID 146457150
3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide
CID 146456227
4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146456450
3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide
CID 146456574
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]furan-3-carboxamide
CID 125444561
[3-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]-5-(4-methyl-3-pyridinyl)phenyl]methylcarbamic acid
CID 146371072
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 99938331
3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide
CID 146455897
1-cyclohexyl-N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide
CID 97204702
3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide
CID 146488089
N-[1-(3-methyl-2-pyridinyl)propyl]-4-pyrrolidin-1-ylbenzamide
CID 91761816

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide (CID 146455945) is 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide is Cc1cc([C@@H](NC(=O)c2cc(CBr)cc(N3CCCC3)c2)C2CC2)ncc1F.
What is the InChIKey of 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide?
The InChIKey is XBYPBFQYIDWJDH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25BrFN3O/c1-14-8-20(25-13-19(14)24)21(16-4-5-16)26-22(28)17-9-15(12-23)10-18(11-17)27-6-2-3-7-27/h8-11,13,16,21H,2-7,12H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide?
3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide has a molecular weight of 446.36 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 146455945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).