(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide

C21H20ClN5O — CID 97264660

IUPAC(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
SMILESO=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C21H20ClN5O/c22-18-8-6-16(7-9-18)17(15-26-10-3-4-11-26)13-21(28)23-14-20-25-24-19-5-1-2-12-27(19)20/h1-12,17H,13-15H2,(H,23,28)/t17-/m1/s1
InChIKeyDJPDXXUGCABHAX-QGZVFWFLSA-N
MW393.88 g/mol
LogP3.67
Rot. Bonds7

About (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide

(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide (PubChem CID 97264660) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
PubChem CID97264660
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
SMILESO=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C21H20ClN5O/c22-18-8-6-16(7-9-18)17(15-26-10-3-4-11-26)13-21(28)23-14-20-25-24-19-5-1-2-12-27(19)20/h1-12,17H,13-15H2,(H,23,28)/t17-/m1/s1
InChIKeyDJPDXXUGCABHAX-QGZVFWFLSA-N
XLogP3.67
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 97266249
(3S)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-4-pyrrol-1-ylbutanamide
CID 97266337
3,3-diphenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9291191
3-(4-chlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrrol-1-ylbutanamide
CID 110205332
(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 125431375
(3S)-3-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-4-pyrrol-1-ylbutanamide
CID 124880062
3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 46448914
(3R)-3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 27840794
(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide
CID 124879790
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596
4-(2,4-dichlorophenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 39761431
N-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]benzamide
CID 40709589

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide (CID 97264660) is (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide is O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCc1nnc2ccccn12.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide?
The InChIKey is DJPDXXUGCABHAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-18-8-6-16(7-9-18)17(15-26-10-3-4-11-26)13-21(28)23-14-20-25-24-19-5-1-2-12-27(19)20/h1-12,17H,13-15H2,(H,23,28)/t17-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide?
(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide has a molecular weight of 393.88 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 97264660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).