(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride

C22H24Cl2N4O — CID 162471027

IUPAC(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(Nc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C22H22N4O.2ClH/c27-22(21-15-24-14-20(21)16-6-2-1-3-7-16)26-18-9-4-8-17(12-18)25-19-10-5-11-23-13-19;;/h1-13,20-21,24-25H,14-15H2,(H,26,27);2*1H/t20-,21+;;/m0../s1
InChIKeyXOBABUYJMACGAC-DDZPGPNZSA-N
MW431.37 g/mol
LogP4.61
Rot. Bonds5

About (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride

(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 162471027) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID162471027
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(Nc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C22H22N4O.2ClH/c27-22(21-15-24-14-20(21)16-6-2-1-3-7-16)26-18-9-4-8-17(12-18)25-19-10-5-11-23-13-19;;/h1-13,20-21,24-25H,14-15H2,(H,26,27);2*1H/t20-,21+;;/m0../s1
InChIKeyXOBABUYJMACGAC-DDZPGPNZSA-N
XLogP4.61
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride (CID 162471027) is (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cccc(Nc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is XOBABUYJMACGAC-DDZPGPNZSA-N. The full InChI is InChI=1S/C22H22N4O.2ClH/c27-22(21-15-24-14-20(21)16-6-2-1-3-7-16)26-18-9-4-8-17(12-18)25-19-10-5-11-23-13-19;;/h1-13,20-21,24-25H,14-15H2,(H,26,27);2*1H/t20-,21+;;/m0../s1.
What are the key properties of (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 431.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 162471027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).