N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N4O3 — CID 67403730

IUPACN-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)c3cccnc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O.C2HF3O2/c1-16-4-3-12-25(16)20-10-13-24(15-20)19-8-6-18(7-9-19)23-21(26)17-5-2-11-22-14-17;3-2(4,5)1(6)7/h2,5-9,11,14,16,20H,3-4,10,12-13,15H2,1H3,(H,23,26);(H,6,7)
InChIKeyVQERCBBDVPJRGE-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.03
Rot. Bonds4

About N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67403730) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67403730
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC NameN-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)c3cccnc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O.C2HF3O2/c1-16-4-3-12-25(16)20-10-13-24(15-20)19-8-6-18(7-9-19)23-21(26)17-5-2-11-22-14-17;3-2(4,5)1(6)7/h2,5-9,11,14,16,20H,3-4,10,12-13,15H2,1H3,(H,23,26);(H,6,7)
InChIKeyVQERCBBDVPJRGE-UHFFFAOYSA-N
XLogP4.03
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 44516625
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-difluorophenyl)pyridine-3-carboxamide
CID 44516947
N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 654213
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CID 756105
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 44517272
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
CID 44517273
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)nicotinamide
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N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide
CID 59401889
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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 67403730) is N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC1CCCN1C1CCN(c2ccc(NC(=O)c3cccnc3)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VQERCBBDVPJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.C2HF3O2/c1-16-4-3-12-25(16)20-10-13-24(15-20)19-8-6-18(7-9-19)23-21(26)17-5-2-11-22-14-17;3-2(4,5)1(6)7/h2,5-9,11,14,16,20H,3-4,10,12-13,15H2,1H3,(H,23,26);(H,6,7).
What are the key properties of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67403730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).