(3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H23F3N6O — CID 134807057

IUPAC(3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)Nc3ccn(C)n3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H23F3N6O/c1-28-7-6-19(27-28)26-20(31)16-9-18(15-4-3-5-17(8-15)21(22,23)24)30(13-16)12-14-10-25-29(2)11-14/h3-8,10-11,16,18H,9,12-13H2,1-2H3,(H,26,27,31)/t16-,18-/m1/s1
InChIKeyIKZCRYXLVISASX-SJLPKXTDSA-N
MW432.45 g/mol
LogP3.37
Rot. Bonds5

About (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134807057) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134807057
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name(3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)Nc3ccn(C)n3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H23F3N6O/c1-28-7-6-19(27-28)26-20(31)16-9-18(15-4-3-5-17(8-15)21(22,23)24)30(13-16)12-14-10-25-29(2)11-14/h3-8,10-11,16,18H,9,12-13H2,1-2H3,(H,26,27,31)/t16-,18-/m1/s1
InChIKeyIKZCRYXLVISASX-SJLPKXTDSA-N
XLogP3.37
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134807057) is (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cn1cc(CN2C[C@H](C(=O)Nc3ccn(C)n3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is IKZCRYXLVISASX-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-28-7-6-19(27-28)26-20(31)16-9-18(15-4-3-5-17(8-15)21(22,23)24)30(13-16)12-14-10-25-29(2)11-14/h3-8,10-11,16,18H,9,12-13H2,1-2H3,(H,26,27,31)/t16-,18-/m1/s1.
What are the key properties of (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(1-methylpyrazol-3-yl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134807057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).