(3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide

C20H19N7O2 — CID 124729451

IUPAC(3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)Nc1cccc(-c2cnco2)c1
InChIInChI=1S/C20H19N7O2/c1-13-9-27(18-19-25-23-11-26(19)6-5-22-18)10-16(13)20(28)24-15-4-2-3-14(7-15)17-8-21-12-29-17/h2-8,11-13,16H,9-10H2,1H3,(H,24,28)/t13-,16-/m1/s1
InChIKeyGCZFTVJYWITBAK-CZUORRHYSA-N
MW389.42 g/mol
LogP2.49
Rot. Bonds4

About (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide

(3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (PubChem CID 124729451) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
PubChem CID124729451
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)Nc1cccc(-c2cnco2)c1
InChIInChI=1S/C20H19N7O2/c1-13-9-27(18-19-25-23-11-26(19)6-5-22-18)10-16(13)20(28)24-15-4-2-3-14(7-15)17-8-21-12-29-17/h2-8,11-13,16H,9-10H2,1H3,(H,24,28)/t13-,16-/m1/s1
InChIKeyGCZFTVJYWITBAK-CZUORRHYSA-N
XLogP2.49
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-Difluoro-5-[5-isopropyl-6-(5-methyl-oxazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 10388612
N-[1-[2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60161836
5-(3-methylphenyl)-N-[1-(2-pyrrolo[2,3-b]pyridin-1-ylethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 60162369
N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]-6-(1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706817
4-Acetyl-1-[3-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
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N-[1-[2-(6-methoxypurin-7-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162504
N-[1-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 123613024
N-[1-[2-(2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 123974723
N-[1-[2-(4-methoxypyrrolo[2,3-b]pyridin-1-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 126842416
2-(2,6-difluorobenzyl)-8-(1-methyl-1H-benzo[d] imidazol-6-yl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1, 5-c]pyrimidin-5-amine
CID 146490643
2-((3-fluoropyridin-2-yl)methyl)-8-(1-methyl-1H-benzo[d]imidazol-6-yl)-7-(oxazol-2-yl)-[1,2,4] triazolo[1,5-c]pyrimidin-5-amine
CID 146490647
8-(3-Methyiimidazo[l,2-a]pyridin-6-yl)-7-(oxazo l-2-yl)-2-((tetrahydrofuran-2-yl)methyl)-[l,2,4] triazolo[l,5-c]pyrimidin-5-amine (isomer 1)
CID 156022972

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (CID 124729451) is (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide is C[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)Nc1cccc(-c2cnco2)c1.
What is the InChIKey of (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The InChIKey is GCZFTVJYWITBAK-CZUORRHYSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-13-9-27(18-19-25-23-11-26(19)6-5-22-18)10-16(13)20(28)24-15-4-2-3-14(7-15)17-8-21-12-29-17/h2-8,11-13,16H,9-10H2,1H3,(H,24,28)/t13-,16-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
(3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124729451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).