N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide

C19H24N6O — CID 162690782

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1CCN(c3nccc(C4CC4)n3)C1)C2
InChIInChI=1S/C19H24N6O/c20-11-25-14-3-4-17(25)16(9-14)22-18(26)13-6-8-24(10-13)19-21-7-5-15(23-19)12-1-2-12/h5,7,12-14,16-17H,1-4,6,8-10H2,(H,22,26)/t13?,14-,16+,17+/m0/s1
InChIKeyKIIWGJKTHQHMRY-DMBINBHBSA-N
MW352.44 g/mol
LogP1.38
Rot. Bonds4

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide (PubChem CID 162690782) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide
PubChem CID162690782
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1CCN(c3nccc(C4CC4)n3)C1)C2
InChIInChI=1S/C19H24N6O/c20-11-25-14-3-4-17(25)16(9-14)22-18(26)13-6-8-24(10-13)19-21-7-5-15(23-19)12-1-2-12/h5,7,12-14,16-17H,1-4,6,8-10H2,(H,22,26)/t13?,14-,16+,17+/m0/s1
InChIKeyKIIWGJKTHQHMRY-DMBINBHBSA-N
XLogP1.38
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide (CID 162690782) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1CCN(c3nccc(C4CC4)n3)C1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is KIIWGJKTHQHMRY-DMBINBHBSA-N. The full InChI is InChI=1S/C19H24N6O/c20-11-25-14-3-4-17(25)16(9-14)22-18(26)13-6-8-24(10-13)19-21-7-5-15(23-19)12-1-2-12/h5,7,12-14,16-17H,1-4,6,8-10H2,(H,22,26)/t13?,14-,16+,17+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyclopropylpyrimidin-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162690782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).