3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C22H24F3N7O3 — CID 166364309

IUPAC3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccnc2)cc1NC(=O)N1CCC(n2cc(CN)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O.C2HF3O2/c1-14-4-5-15(16-3-2-7-22-11-16)9-19(14)23-20(28)26-8-6-18(13-26)27-12-17(10-21)24-25-27;3-2(4,5)1(6)7/h2-5,7,9,11-12,18H,6,8,10,13,21H2,1H3,(H,23,28);(H,6,7)
InChIKeyQCMYSXLMBVVPPM-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.22
Rot. Bonds4

About 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166364309) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166364309
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccnc2)cc1NC(=O)N1CCC(n2cc(CN)nn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O.C2HF3O2/c1-14-4-5-15(16-3-2-7-22-11-16)9-19(14)23-20(28)26-8-6-18(13-26)27-12-17(10-21)24-25-27;3-2(4,5)1(6)7/h2-5,7,9,11-12,18H,6,8,10,13,21H2,1H3,(H,23,28);(H,6,7)
InChIKeyQCMYSXLMBVVPPM-UHFFFAOYSA-N
XLogP3.22
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 166364309) is 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCC(n2cc(CN)nn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QCMYSXLMBVVPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O.C2HF3O2/c1-14-4-5-15(16-3-2-7-22-11-16)9-19(14)23-20(28)26-8-6-18(13-26)27-12-17(10-21)24-25-27;3-2(4,5)1(6)7/h2-5,7,9,11-12,18H,6,8,10,13,21H2,1H3,(H,23,28);(H,6,7).
What are the key properties of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166364309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).