5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

C23H24F3N5O2S — CID 93148033

About 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 93148033) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• PubChem CID: 93148033
• Molecular Formula: C23H24F3N5O2S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.16
• IUPAC Name: 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• SMILES: C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1
• InChI: InChI=1S/C23H24F3N5O2S/c1-15-4-2-3-11-31(15)20-12-19(23(24,25)26)29-22(30-20)34-14-17-5-6-18(33-17)21(32)28-13-16-7-9-27-10-8-16/h5-10,12,15H,2-4,11,13-14H2,1H3,(H,28,32)/t15-/m0/s1
• InChIKey: PSMOALBVBDOHNN-HNNXBMFYSA-N
• XLogP: 5.08
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 93148033) is 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1.

What is the InChIKey of 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The InChIKey is PSMOALBVBDOHNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-15-4-2-3-11-31(15)20-12-19(23(24,25)26)29-22(30-20)34-14-17-5-6-18(33-17)21(32)28-13-16-7-9-27-10-8-16/h5-10,12,15H,2-4,11,13-14H2,1H3,(H,28,32)/t15-/m0/s1.

What are the key properties of 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 93148033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).