4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide

C21H24FN3O — CID 171356038

IUPAC4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
SMILESCc1nc(F)ccc1N(C)C(=O)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIInChI=1S/C21H24FN3O/c1-13-19(9-10-20(22)24-13)25(2)21(26)16-7-5-15(6-8-16)17-11-18(17)23-12-14-3-4-14/h5-10,14,17-18,23H,3-4,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyCTRYUUQZYMUPNG-ZWKOTPCHSA-N
MW353.44 g/mol
LogP3.66
Rot. Bonds6

About 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide

4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide (PubChem CID 171356038) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
PubChem CID171356038
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
SMILESCc1nc(F)ccc1N(C)C(=O)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIInChI=1S/C21H24FN3O/c1-13-19(9-10-20(22)24-13)25(2)21(26)16-7-5-15(6-8-16)17-11-18(17)23-12-14-3-4-14/h5-10,14,17-18,23H,3-4,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyCTRYUUQZYMUPNG-ZWKOTPCHSA-N
XLogP3.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
The IUPAC name of 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide (CID 171356038) is 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide.
What is the SMILES notation for 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
The canonical SMILES for 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide is Cc1nc(F)ccc1N(C)C(=O)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1.
What is the InChIKey of 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
The InChIKey is CTRYUUQZYMUPNG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-13-19(9-10-20(22)24-13)25(2)21(26)16-7-5-15(6-8-16)17-11-18(17)23-12-14-3-4-14/h5-10,14,17-18,23H,3-4,11-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide has a molecular weight of 353.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide is sourced from PubChem (CID 171356038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).