[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

C22H21N5O2 — CID 52532452

IUPAC[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1noc2nc(C3CC3)cc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c12
InChIInChI=1S/C22H21N5O2/c1-12-19-14(11-17(13-8-9-13)25-21(19)29-26-12)22(28)27-10-4-7-18(27)20-23-15-5-2-3-6-16(15)24-20/h2-3,5-6,11,13,18H,4,7-10H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyMCTDIEGJLRYETH-SFHVURJKSA-N
MW387.44 g/mol
LogP4.26
Rot. Bonds3

About [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 52532452) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID52532452
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1noc2nc(C3CC3)cc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c12
InChIInChI=1S/C22H21N5O2/c1-12-19-14(11-17(13-8-9-13)25-21(19)29-26-12)22(28)27-10-4-7-18(27)20-23-15-5-2-3-6-16(15)24-20/h2-3,5-6,11,13,18H,4,7-10H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyMCTDIEGJLRYETH-SFHVURJKSA-N
XLogP4.26
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 51965329
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 94485262
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 51270047
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
methyl 1-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidine-2-carboxylate
CID 78842938
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 51269954
(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 40875796
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634841
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 40921065
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (CID 52532452) is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is Cc1noc2nc(C3CC3)cc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c12.
What is the InChIKey of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is MCTDIEGJLRYETH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-12-19-14(11-17(13-8-9-13)25-21(19)29-26-12)22(28)27-10-4-7-18(27)20-23-15-5-2-3-6-16(15)24-20/h2-3,5-6,11,13,18H,4,7-10H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 387.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 52532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).