6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide

C18H22FN5O — CID 125018988

IUPAC6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@@H]2CCCN(c3ccc(F)cn3)C2)nc(C)n1
InChIInChI=1S/C18H22FN5O/c1-12-22-15(9-16(23-12)18(25)20-2)8-13-4-3-7-24(11-13)17-6-5-14(19)10-21-17/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,20,25)/t13-/m0/s1
InChIKeyXSWUMOMWCBAFAQ-ZDUSSCGKSA-N
MW343.41 g/mol
LogP2.14
Rot. Bonds4

About 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide

6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 125018988) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID125018988
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@@H]2CCCN(c3ccc(F)cn3)C2)nc(C)n1
InChIInChI=1S/C18H22FN5O/c1-12-22-15(9-16(23-12)18(25)20-2)8-13-4-3-7-24(11-13)17-6-5-14(19)10-21-17/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,20,25)/t13-/m0/s1
InChIKeyXSWUMOMWCBAFAQ-ZDUSSCGKSA-N
XLogP2.14
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide (CID 125018988) is 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide is CNC(=O)c1cc(C[C@@H]2CCCN(c3ccc(F)cn3)C2)nc(C)n1.
What is the InChIKey of 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is XSWUMOMWCBAFAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-12-22-15(9-16(23-12)18(25)20-2)8-13-4-3-7-24(11-13)17-6-5-14(19)10-21-17/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,20,25)/t13-/m0/s1.
What are the key properties of 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide?
6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 125018988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).