N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide

C22H24N6O2 — CID 122590757

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(C(=O)N[C@@H]3CCN(C#N)C3)nn(CC3CC3)c2c1
InChIInChI=1S/C22H24N6O2/c1-13-20(14(2)30-26-13)16-5-6-18-19(9-16)28(10-15-3-4-15)25-21(18)22(29)24-17-7-8-27(11-17)12-23/h5-6,9,15,17H,3-4,7-8,10-11H2,1-2H3,(H,24,29)/t17-/m1/s1
InChIKeyCGYUQCMKKVYZJQ-QGZVFWFLSA-N
MW404.47 g/mol
LogP3.00
Rot. Bonds5

About N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide (PubChem CID 122590757) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide
PubChem CID122590757
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(C(=O)N[C@@H]3CCN(C#N)C3)nn(CC3CC3)c2c1
InChIInChI=1S/C22H24N6O2/c1-13-20(14(2)30-26-13)16-5-6-18-19(9-16)28(10-15-3-4-15)25-21(18)22(29)24-17-7-8-27(11-17)12-23/h5-6,9,15,17H,3-4,7-8,10-11H2,1-2H3,(H,24,29)/t17-/m1/s1
InChIKeyCGYUQCMKKVYZJQ-QGZVFWFLSA-N
XLogP3.00
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide (CID 122590757) is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide is Cc1noc(C)c1-c1ccc2c(C(=O)N[C@@H]3CCN(C#N)C3)nn(CC3CC3)c2c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide?
The InChIKey is CGYUQCMKKVYZJQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-13-20(14(2)30-26-13)16-5-6-18-19(9-16)28(10-15-3-4-15)25-21(18)22(29)24-17-7-8-27(11-17)12-23/h5-6,9,15,17H,3-4,7-8,10-11H2,1-2H3,(H,24,29)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indazole-3-carboxamide is sourced from PubChem (CID 122590757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).