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

C21H22N6O — CID 122590452

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc3c(c2)CCN3c2nccc(C3CC3)n2)C1
InChIInChI=1S/C21H22N6O/c22-13-26-9-7-17(12-26)24-20(28)16-3-4-19-15(11-16)6-10-27(19)21-23-8-5-18(25-21)14-1-2-14/h3-5,8,11,14,17H,1-2,6-7,9-10,12H2,(H,24,28)/t17-/m1/s1
InChIKeyUUUIGNXIXREHHC-QGZVFWFLSA-N
MW374.45 g/mol
LogP2.33
Rot. Bonds4

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide (PubChem CID 122590452) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide
PubChem CID122590452
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc3c(c2)CCN3c2nccc(C3CC3)n2)C1
InChIInChI=1S/C21H22N6O/c22-13-26-9-7-17(12-26)24-20(28)16-3-4-19-15(11-16)6-10-27(19)21-23-8-5-18(25-21)14-1-2-14/h3-5,8,11,14,17H,1-2,6-7,9-10,12H2,(H,24,28)/t17-/m1/s1
InChIKeyUUUIGNXIXREHHC-QGZVFWFLSA-N
XLogP2.33
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide (CID 122590452) is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide is N#CN1CC[C@@H](NC(=O)c2ccc3c(c2)CCN3c2nccc(C3CC3)n2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is UUUIGNXIXREHHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N6O/c22-13-26-9-7-17(12-26)24-20(28)16-3-4-19-15(11-16)6-10-27(19)21-23-8-5-18(25-21)14-1-2-14/h3-5,8,11,14,17H,1-2,6-7,9-10,12H2,(H,24,28)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(4-cyclopropylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 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)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 122590452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).