N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide

C22H24N6O — CID 122590522

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)CCN2c1nccc(C2CC2)n1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C22H24N6O/c1-26(18-8-10-27(13-18)14-23)21(29)17-4-5-20-16(12-17)7-11-28(20)22-24-9-6-19(25-22)15-2-3-15/h4-6,9,12,15,18H,2-3,7-8,10-11,13H2,1H3/t18-/m1/s1
InChIKeyLILFYGVHFJUJNI-GOSISDBHSA-N
MW388.48 g/mol
LogP2.68
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide (PubChem CID 122590522) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide
PubChem CID122590522
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)CCN2c1nccc(C2CC2)n1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C22H24N6O/c1-26(18-8-10-27(13-18)14-23)21(29)17-4-5-20-16(12-17)7-11-28(20)22-24-9-6-19(25-22)15-2-3-15/h4-6,9,12,15,18H,2-3,7-8,10-11,13H2,1H3/t18-/m1/s1
InChIKeyLILFYGVHFJUJNI-GOSISDBHSA-N
XLogP2.68
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US8962609, Dmx-14
CID 56646218
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
Azd-5597
CID 16113484
4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
CID 134812674
((S)-3-(cyclopropylamino)pyrrolidin-1-yl)(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)methanone
CID 44562737
N-cyclopropyl-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563066
4-(4-(2-cyclopropyl-1-isopropyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 44563109
3-(N-Benzoyl-5-indolyl)methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10250898
6-(1-Imidazol-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479884
((R)-3-(dimethylamino)pyrrolidin-1-yl)(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)methanone
CID 44562683
(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)((S)-3-(methyl(propyl)amino)pyrrolidin-1-yl)methanone
CID 44562736
(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)((S)-3-(methylamino)pyrrolidin-1-yl)methanone
CID 44562738

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide (CID 122590522) is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide is CN(C(=O)c1ccc2c(c1)CCN2c1nccc(C2CC2)n1)[C@@H]1CCN(C#N)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is LILFYGVHFJUJNI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N6O/c1-26(18-8-10-27(13-18)14-23)21(29)17-4-5-20-16(12-17)7-11-28(20)22-24-9-6-19(25-22)15-2-3-15/h4-6,9,12,15,18H,2-3,7-8,10-11,13H2,1H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 388.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-N-methyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 122590522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).