N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H30F3N7O2 — CID 121434887

IUPACN-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)C1
InChIInChI=1S/C27H30F3N7O2/c1-35-14-11-21(17-35)31-25(39)19-4-6-20(7-5-19)32-26-33-24-22(3-2-13-37(24)34-26)18-9-15-36(16-10-18)23(38)8-12-27(28,29)30/h2-7,9,13,21H,8,10-12,14-17H2,1H3,(H,31,39)(H,32,34)
InChIKeyREFNZHYCDOCRTM-UHFFFAOYSA-N
MW541.58 g/mol
LogP3.87
Rot. Bonds7

About N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 121434887) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID121434887
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC NameN-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)C1
InChIInChI=1S/C27H30F3N7O2/c1-35-14-11-21(17-35)31-25(39)19-4-6-20(7-5-19)32-26-33-24-22(3-2-13-37(24)34-26)18-9-15-36(16-10-18)23(38)8-12-27(28,29)30/h2-7,9,13,21H,8,10-12,14-17H2,1H3,(H,31,39)(H,32,34)
InChIKeyREFNZHYCDOCRTM-UHFFFAOYSA-N
XLogP3.87
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 121434887) is N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN1CCC(NC(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)C1.
What is the InChIKey of N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is REFNZHYCDOCRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-35-14-11-21(17-35)31-25(39)19-4-6-20(7-5-19)32-26-33-24-22(3-2-13-37(24)34-26)18-9-15-36(16-10-18)23(38)8-12-27(28,29)30/h2-7,9,13,21H,8,10-12,14-17H2,1H3,(H,31,39)(H,32,34).
What are the key properties of N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 541.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrrolidin-3-yl)-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 121434887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).