3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

C22H20FN5O — CID 130345359

IUPAC3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2cc(-c3ccc4c(c3)CCN4C(=O)C3(F)CCN(C#N)C3)ccc21
InChIInChI=1S/C22H20FN5O/c1-26-19-4-2-16(11-18(19)12-25-26)15-3-5-20-17(10-15)6-8-28(20)21(29)22(23)7-9-27(13-22)14-24/h2-5,10-12H,6-9,13H2,1H3
InChIKeyGVCWKIWHIZWJBQ-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.02
Rot. Bonds2

About 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 130345359) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID130345359
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2cc(-c3ccc4c(c3)CCN4C(=O)C3(F)CCN(C#N)C3)ccc21
InChIInChI=1S/C22H20FN5O/c1-26-19-4-2-16(11-18(19)12-25-26)15-3-5-20-17(10-15)6-8-28(20)21(29)22(23)7-9-27(13-22)14-24/h2-5,10-12H,6-9,13H2,1H3
InChIKeyGVCWKIWHIZWJBQ-UHFFFAOYSA-N
XLogP3.02
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-{[(3r)-1-(Cyclopropylcarbonyl)pyrrolidin-3-Yl]methyl}-5-[4-(1-Methyl-1h-Indazol-5-Yl)phenyl]-4,6-Diazaspiro[2.4]hept-4-En-7-One
CID 117999157
1-[(1-ethyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 16749467
4-(4-fluorophenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205150
4-(1-methyl-1H-indol-5-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205321
N-[[1-(4-methylphenyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45269261
(5Z)-5-({1-[2,4-Bis(trifluoromethyl)benzyl]-1H-indazol-5-yl}methylidene)-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 58530407
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388616
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388705
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992579
6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992981
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117993412
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 117999149

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 130345359) is 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is Cn1ncc2cc(-c3ccc4c(c3)CCN4C(=O)C3(F)CCN(C#N)C3)ccc21.
What is the InChIKey of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is GVCWKIWHIZWJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-26-19-4-2-16(11-18(19)12-25-26)15-3-5-20-17(10-15)6-8-28(20)21(29)22(23)7-9-27(13-22)14-24/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).