3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

C22H20FN5O — CID 130345325

IUPAC3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(c1)CCN2C(=O)C1(F)CCN(C#N)C1
InChIInChI=1S/C22H20FN5O/c1-14-2-4-18-17(11-25-26-18)20(14)16-3-5-19-15(10-16)6-8-28(19)21(29)22(23)7-9-27(12-22)13-24/h2-5,10-11H,6-9,12H2,1H3,(H,25,26)
InChIKeyXMPZDQREWRQHTI-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.32
Rot. Bonds2

About 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 130345325) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID130345325
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(c1)CCN2C(=O)C1(F)CCN(C#N)C1
InChIInChI=1S/C22H20FN5O/c1-14-2-4-18-17(11-25-26-18)20(14)16-3-5-19-15(10-16)6-8-28(19)21(29)22(23)7-9-27(12-22)13-24/h2-5,10-11H,6-9,12H2,1H3,(H,25,26)
InChIKeyXMPZDQREWRQHTI-UHFFFAOYSA-N
XLogP3.32
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-1H-indazol-4-ylurea
CID 16749466
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyrrolidin-2-one
CID 118959907
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-pyrrolidin-1-ylmethanone
CID 118960211
(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
CID 118960328
US10669234, Example 19
CID 124197627
(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
CID 127031446
N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 139431398
6-fluoro-5-(1-methylpyrazol-4-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 139431420
N-[[1-(2,3-dimethylphenyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45270944
4-[4-fluoro-3-[2-(5-methyl-1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 145970840
US10343992, Example 126
CID 122590930
US10669234, Example 95
CID 124197421

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 130345325) is 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is Cc1ccc2[nH]ncc2c1-c1ccc2c(c1)CCN2C(=O)C1(F)CCN(C#N)C1.
What is the InChIKey of 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is XMPZDQREWRQHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-14-2-4-18-17(11-25-26-18)20(14)16-3-5-19-15(10-16)6-8-28(19)21(29)22(23)7-9-27(12-22)13-24/h2-5,10-11H,6-9,12H2,1H3,(H,25,26).
What are the key properties of 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[5-(5-methyl-1H-indazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).