N-methyl-N-(quinolin-8-ylmethyl)-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

C33H30F3N7O2 — CID 121434901

IUPACN-methyl-N-(quinolin-8-ylmethyl)-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
SMILESCN(Cc1cccc2cccnc12)C(=O)c1ccc(Nc2nc3c(C4=CCN(C(=O)CCC(F)(F)F)CC4)cccn3n2)cc1
InChIInChI=1S/C33H30F3N7O2/c1-41(21-25-6-2-5-23-7-3-17-37-29(23)25)31(45)24-9-11-26(12-10-24)38-32-39-30-27(8-4-18-43(30)40-32)22-14-19-42(20-15-22)28(44)13-16-33(34,35)36/h2-12,14,17-18H,13,15-16,19-21H2,1H3,(H,38,40)
InChIKeyZWXANDGDOALBNR-UHFFFAOYSA-N
MW613.64 g/mol
LogP6.25
Rot. Bonds8

About N-methyl-N-(quinolin-8-ylmethyl)-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-methyl-N-(quinolin-8-ylmethyl)-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 121434901) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is N-methyl-N-(quinolin-8-ylmethyl)-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-methyl-N-(quinolin-8-ylmethyl)-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 CID121434901
Molecular FormulaC33H30F3N7O2
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC NameN-methyl-N-(quinolin-8-ylmethyl)-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
SMILESCN(Cc1cccc2cccnc12)C(=O)c1ccc(Nc2nc3c(C4=CCN(C(=O)CCC(F)(F)F)CC4)cccn3n2)cc1
InChIInChI=1S/C33H30F3N7O2/c1-41(21-25-6-2-5-23-7-3-17-37-29(23)25)31(45)24-9-11-26(12-10-24)38-32-39-30-27(8-4-18-43(30)40-32)22-14-19-42(20-15-22)28(44)13-16-33(34,35)36/h2-12,14,17-18H,13,15-16,19-21H2,1H3,(H,38,40)
InChIKeyZWXANDGDOALBNR-UHFFFAOYSA-N
XLogP6.25
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(quinolin-8-ylmethyl)-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-methyl-N-(quinolin-8-ylmethyl)-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 121434901) is N-methyl-N-(quinolin-8-ylmethyl)-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-methyl-N-(quinolin-8-ylmethyl)-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-methyl-N-(quinolin-8-ylmethyl)-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 CN(Cc1cccc2cccnc12)C(=O)c1ccc(Nc2nc3c(C4=CCN(C(=O)CCC(F)(F)F)CC4)cccn3n2)cc1.
What is the InChIKey of N-methyl-N-(quinolin-8-ylmethyl)-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 ZWXANDGDOALBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-41(21-25-6-2-5-23-7-3-17-37-29(23)25)31(45)24-9-11-26(12-10-24)38-32-39-30-27(8-4-18-43(30)40-32)22-14-19-42(20-15-22)28(44)13-16-33(34,35)36/h2-12,14,17-18H,13,15-16,19-21H2,1H3,(H,38,40).
What are the key properties of N-methyl-N-(quinolin-8-ylmethyl)-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-methyl-N-(quinolin-8-ylmethyl)-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 613.64 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(quinolin-8-ylmethyl)-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 121434901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).