(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C19H17Cl2N5O2 — CID 51938352

IUPAC(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2N5O2/c20-13-8-12(9-14(21)10-13)19(28)25-7-3-4-15(25)18(27)22-11-17-24-23-16-5-1-2-6-26(16)17/h1-2,5-6,8-10,15H,3-4,7,11H2,(H,22,27)/t15-/m0/s1
InChIKeyOSCWYLCMRDSKFT-HNNXBMFYSA-N
MW418.28 g/mol
LogP2.96
Rot. Bonds4

About (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 51938352) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID51938352
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2N5O2/c20-13-8-12(9-14(21)10-13)19(28)25-7-3-4-15(25)18(27)22-11-17-24-23-16-5-1-2-6-26(16)17/h1-2,5-6,8-10,15H,3-4,7,11H2,(H,22,27)/t15-/m0/s1
InChIKeyOSCWYLCMRDSKFT-HNNXBMFYSA-N
XLogP2.96
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 51938354
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 91765217
1-(3,5-dichlorobenzoyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55607117
N-[[4-(carbamoylamino)phenyl]methyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 55615927
1-(3,5-dichlorobenzoyl)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55637087
(2R)-1-(3,5-dichlorobenzoyl)-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 99813664
(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 95283981
1-(3,5-dichlorobenzoyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55840725
1-(3,5-dichlorobenzoyl)-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 119429601
2-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 64823445
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 60717518
(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30261060

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 51938352) is (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1nnc2ccccn12)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is OSCWYLCMRDSKFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c20-13-8-12(9-14(21)10-13)19(28)25-7-3-4-15(25)18(27)22-11-17-24-23-16-5-1-2-6-26(16)17/h1-2,5-6,8-10,15H,3-4,7,11H2,(H,22,27)/t15-/m0/s1.
What are the key properties of (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51938352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).