N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

C21H19F3N6O3 — CID 168909082

IUPACN-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2C#N)n1
InChIInChI=1S/C21H19F3N6O3/c1-13-5-6-30(28-13)11-16-8-15(10-29(16)12-25)27-19(31)20-26-9-18(32-20)14-3-2-4-17(7-14)33-21(22,23)24/h2-7,9,15-16H,8,10-11H2,1H3,(H,27,31)/t15-,16+/m1/s1
InChIKeyPCPMQTDFGOGILO-CVEARBPZSA-N
MW460.42 g/mol
LogP3.10
Rot. Bonds6

About N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 168909082) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID168909082
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC NameN-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2C#N)n1
InChIInChI=1S/C21H19F3N6O3/c1-13-5-6-30(28-13)11-16-8-15(10-29(16)12-25)27-19(31)20-26-9-18(32-20)14-3-2-4-17(7-14)33-21(22,23)24/h2-7,9,15-16H,8,10-11H2,1H3,(H,27,31)/t15-,16+/m1/s1
InChIKeyPCPMQTDFGOGILO-CVEARBPZSA-N
XLogP3.10
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 168909082) is N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is Cc1ccn(C[C@@H]2C[C@@H](NC(=O)c3ncc(-c4cccc(OC(F)(F)F)c4)o3)CN2C#N)n1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is PCPMQTDFGOGILO-CVEARBPZSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-13-5-6-30(28-13)11-16-8-15(10-29(16)12-25)27-19(31)20-26-9-18(32-20)14-3-2-4-17(7-14)33-21(22,23)24/h2-7,9,15-16H,8,10-11H2,1H3,(H,27,31)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 168909082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).