N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H28F3N7O4 — CID 155837567

IUPACN,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2ccc3nnc(C4CCN(C(=O)N(C)C)C4)n3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O2.C2HF3O2/c1-22(2)19(28)25-7-6-14(12-25)17-21-20-16-5-4-15(13-26(16)17)18(27)24-10-8-23(3)9-11-24;3-2(4,5)1(6)7/h4-5,13-14H,6-12H2,1-3H3;(H,6,7)
InChIKeyVNPDGUUEIXCPCO-UHFFFAOYSA-N
MW499.49 g/mol
LogP1.22
Rot. Bonds2

About N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837567) has the molecular formula C21H28F3N7O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155837567
Molecular FormulaC21H28F3N7O4
Molecular Weight499.49 g/mol
Exact Mass499.22
IUPAC NameN,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2ccc3nnc(C4CCN(C(=O)N(C)C)C4)n3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O2.C2HF3O2/c1-22(2)19(28)25-7-6-14(12-25)17-21-20-16-5-4-15(13-26(16)17)18(27)24-10-8-23(3)9-11-24;3-2(4,5)1(6)7/h4-5,13-14H,6-12H2,1-3H3;(H,6,7)
InChIKeyVNPDGUUEIXCPCO-UHFFFAOYSA-N
XLogP1.22
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-3-[1-(dimethylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657541
[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 155838538
N,N,4-trimethyl-3-[6-(morpholine-4-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazine-1-carboxamide
CID 134068931
3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 95043018
3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448263
3-[4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155838461
3-[1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131644011
[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 171692494
N-propan-2-yl-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 118739118
3-(1-propan-2-ylpyrrolidin-3-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837905
N-cyclobutyl-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131648928
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[3-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 97448198

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155837567) is N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)c2ccc3nnc(C4CCN(C(=O)N(C)C)C4)n3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VNPDGUUEIXCPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2.C2HF3O2/c1-22(2)19(28)25-7-6-14(12-25)17-21-20-16-5-4-15(13-26(16)17)18(27)24-10-8-23(3)9-11-24;3-2(4,5)1(6)7/h4-5,13-14H,6-12H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.49 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).