4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide

C25H25F3N5O2+ — CID 123281688

IUPAC4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide
SMILESCn1cc(C2CC[N+](C)(C(=O)CC(F)(F)F)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIInChI=1S/C25H24F3N5O2/c1-32-15-20(17-6-9-33(2,10-7-17)23(34)13-25(26,27)28)19-12-18(3-4-22(19)32)31-24(35)21-11-16(14-29)5-8-30-21/h3-5,8,11-12,15,17H,6-7,9-10,13H2,1-2H3/p+1
InChIKeyWGYKVBBWOQQTMH-UHFFFAOYSA-O
MW484.50 g/mol
LogP4.50
Rot. Bonds4

About 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide

4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide (PubChem CID 123281688) has the molecular formula C25H25F3N5O2+ and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide
PubChem CID123281688
Molecular FormulaC25H25F3N5O2+
Molecular Weight484.50 g/mol
Exact Mass484.20
IUPAC Name4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide
SMILESCn1cc(C2CC[N+](C)(C(=O)CC(F)(F)F)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIInChI=1S/C25H24F3N5O2/c1-32-15-20(17-6-9-33(2,10-7-17)23(34)13-25(26,27)28)19-12-18(3-4-22(19)32)31-24(35)21-11-16(14-29)5-8-30-21/h3-5,8,11-12,15,17H,6-7,9-10,13H2,1-2H3/p+1
InChIKeyWGYKVBBWOQQTMH-UHFFFAOYSA-O
XLogP4.50
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide (CID 123281688) is 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide is Cn1cc(C2CC[N+](C)(C(=O)CC(F)(F)F)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21.
What is the InChIKey of 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide?
The InChIKey is WGYKVBBWOQQTMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24F3N5O2/c1-32-15-20(17-6-9-33(2,10-7-17)23(34)13-25(26,27)28)19-12-18(3-4-22(19)32)31-24(35)21-11-16(14-29)5-8-30-21/h3-5,8,11-12,15,17H,6-7,9-10,13H2,1-2H3/p+1.
What are the key properties of 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide?
4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-methyl-3-[1-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-1-ium-4-yl]indol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123281688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).