(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

C22H22ClN5O — CID 125431375

IUPAC(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
SMILESO=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)NCCCc1nnc2ccccn12
InChIInChI=1S/C22H22ClN5O/c23-18-10-8-17(9-11-18)19(27-13-3-4-14-27)16-22(29)24-12-5-7-21-26-25-20-6-1-2-15-28(20)21/h1-4,6,8-11,13-15,19H,5,7,12,16H2,(H,24,29)/t19-/m1/s1
InChIKeyMKMJGSHFGFWVAO-LJQANCHMSA-N
MW407.91 g/mol
LogP3.91
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (PubChem CID 125431375) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
PubChem CID125431375
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
SMILESO=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)NCCCc1nnc2ccccn12
InChIInChI=1S/C22H22ClN5O/c23-18-10-8-17(9-11-18)19(27-13-3-4-14-27)16-22(29)24-12-5-7-21-26-25-20-6-1-2-15-28(20)21/h1-4,6,8-11,13-15,19H,5,7,12,16H2,(H,24,29)/t19-/m1/s1
InChIKeyMKMJGSHFGFWVAO-LJQANCHMSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
2-(4-propan-2-ylphenoxy)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91947721
3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-pyrrol-1-ylpropanamide
CID 110204989
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
4-(2-acetylhydrazinyl)-4-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 91947749
(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 97264660
1-(4-propan-2-ylphenyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 91947817
2,6-dichloro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 91947806
3-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 91947680
3-(4-fluorophenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 91947697
4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17480770
3-(4-chlorophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-pyrrol-1-ylpropanamide
CID 121240334

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
The IUPAC name of (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (CID 125431375) is (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)NCCCc1nnc2ccccn12.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
The InChIKey is MKMJGSHFGFWVAO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-18-10-8-17(9-11-18)19(27-13-3-4-14-27)16-22(29)24-12-5-7-21-26-25-20-6-1-2-15-28(20)21/h1-4,6,8-11,13-15,19H,5,7,12,16H2,(H,24,29)/t19-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
(3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide has a molecular weight of 407.91 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-3-pyrrol-1-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is sourced from PubChem (CID 125431375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).