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

C22H22ClN5O — CID 97266249

IUPAC(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESO=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1nnc2ccccn12
InChIInChI=1S/C22H22ClN5O/c23-19-8-6-17(7-9-19)18(16-27-12-3-4-13-27)15-22(29)24-11-10-21-26-25-20-5-1-2-14-28(20)21/h1-9,12-14,18H,10-11,15-16H2,(H,24,29)/t18-/m1/s1
InChIKeyGZRHZLNJXWKEFN-GOSISDBHSA-N
MW407.91 g/mol
LogP3.72
Rot. Bonds8

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

(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (PubChem CID 97266249) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
PubChem CID97266249
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESO=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1nnc2ccccn12
InChIInChI=1S/C22H22ClN5O/c23-19-8-6-17(7-9-19)18(16-27-12-3-4-13-27)15-22(29)24-11-10-21-26-25-20-5-1-2-14-28(20)21/h1-9,12-14,18H,10-11,15-16H2,(H,24,29)/t18-/m1/s1
InChIKeyGZRHZLNJXWKEFN-GOSISDBHSA-N
XLogP3.72
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 97264660
(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 125431375
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17480770
(3S)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-4-pyrrol-1-ylbutanamide
CID 97266337
(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide
CID 124879790
3,3-diphenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9291191
N-[2-oxo-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethyl]cyclopropanecarboxamide
CID 91947438
2-(methylamino)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 62638996
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]benzoic acid
CID 91947510
(3R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-pyrrol-1-ylbutanamide
CID 97266725
2-(4-fluorophenyl)sulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51252037

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (CID 97266249) is (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1nnc2ccccn12.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The InChIKey is GZRHZLNJXWKEFN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-19-8-6-17(7-9-19)18(16-27-12-3-4-13-27)15-22(29)24-11-10-21-26-25-20-5-1-2-14-28(20)21/h1-9,12-14,18H,10-11,15-16H2,(H,24,29)/t18-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide has a molecular weight of 407.91 g/mol, XLogP of 3.72, 8 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-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is sourced from PubChem (CID 97266249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).