N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide

C22H20FN5O2S — CID 167261270

IUPACN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1ncc(-c2cnccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C22H20FN5O2S/c1-13-11-28(12-24)14(2)20(13)27-21(29)22-26-10-19(31-22)17-9-25-8-7-18(17)30-16-5-3-15(23)4-6-16/h3-10,13-14,20H,11H2,1-2H3,(H,27,29)/t13?,14?,20-/m1/s1
InChIKeyLOMKYGQYNYDKKR-RUZSNYSVSA-N
MW437.50 g/mol
LogP4.06
Rot. Bonds5

About N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide

N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 167261270) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
PubChem CID167261270
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1ncc(-c2cnccc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C22H20FN5O2S/c1-13-11-28(12-24)14(2)20(13)27-21(29)22-26-10-19(31-22)17-9-25-8-7-18(17)30-16-5-3-15(23)4-6-16/h3-10,13-14,20H,11H2,1-2H3,(H,27,29)/t13?,14?,20-/m1/s1
InChIKeyLOMKYGQYNYDKKR-RUZSNYSVSA-N
XLogP4.06
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 26411712
CID 26411712
CID 153559593
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CID 153559613
CID 153559613
CID 162481820
CID 162481820
CID 162481831
CID 162481831
CID 162481839
CID 162481839
CID 162481869
CID 162481869
CID 162481898
CID 162481898
CID 162481900
CID 162481900
CID 166545583
CID 166545583
CID 166843467
CID 166843467
CID 166843487
CID 166843487

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide (CID 167261270) is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide is CC1CN(C#N)C(C)[C@@H]1NC(=O)c1ncc(-c2cnccc2Oc2ccc(F)cc2)s1.
What is the InChIKey of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The InChIKey is LOMKYGQYNYDKKR-RUZSNYSVSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13-11-28(12-24)14(2)20(13)27-21(29)22-26-10-19(31-22)17-9-25-8-7-18(17)30-16-5-3-15(23)4-6-16/h3-10,13-14,20H,11H2,1-2H3,(H,27,29)/t13?,14?,20-/m1/s1.
What are the key properties of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 167261270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).