[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C23H25N7O2 — CID 168974589

IUPAC[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1nc(-c2ccc3ccnc(N[C@H]4CCN(C(=O)c5cc(C(C)C)[nH]n5)C4)c3c2)no1
InChIInChI=1S/C23H25N7O2/c1-13(2)19-11-20(28-27-19)23(31)30-9-7-17(12-30)26-22-18-10-16(21-25-14(3)32-29-21)5-4-15(18)6-8-24-22/h4-6,8,10-11,13,17H,7,9,12H2,1-3H3,(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyCFMOMHLHOTUUJQ-KRWDZBQOSA-N
MW431.50 g/mol
LogP3.77
Rot. Bonds5

About [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 168974589) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID168974589
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1nc(-c2ccc3ccnc(N[C@H]4CCN(C(=O)c5cc(C(C)C)[nH]n5)C4)c3c2)no1
InChIInChI=1S/C23H25N7O2/c1-13(2)19-11-20(28-27-19)23(31)30-9-7-17(12-30)26-22-18-10-16(21-25-14(3)32-29-21)5-4-15(18)6-8-24-22/h4-6,8,10-11,13,17H,7,9,12H2,1-3H3,(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyCFMOMHLHOTUUJQ-KRWDZBQOSA-N
XLogP3.77
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
CID 168974236
[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95734821
2,6-dimethyl-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 167924107
(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
CID 171559970
1-propan-2-yl-3-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea
CID 121271213
[(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 145062606
formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide
CID 168974227
[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95734898
(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrrolidin-1-yl]methanone
CID 162575493
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
CID 121279593
1-methyl-N-[(3S)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 121279422
3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide
CID 168974178

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 168974589) is [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is Cc1nc(-c2ccc3ccnc(N[C@H]4CCN(C(=O)c5cc(C(C)C)[nH]n5)C4)c3c2)no1.
What is the InChIKey of [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is CFMOMHLHOTUUJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-13(2)19-11-20(28-27-19)23(31)30-9-7-17(12-30)26-22-18-10-16(21-25-14(3)32-29-21)5-4-15(18)6-8-24-22/h4-6,8,10-11,13,17H,7,9,12H2,1-3H3,(H,24,26)(H,27,28)/t17-/m0/s1.
What are the key properties of [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 431.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 168974589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).