(2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C26H23ClF3N5O3 — CID 147181772

IUPAC(2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIInChI=1S/C26H23ClF3N5O3/c1-14(36)33-23-8-5-17(12-32-23)15-3-2-4-16(9-15)24(37)35-19-11-22(31-13-19)25(38)34-18-6-7-21(27)20(10-18)26(28,29)30/h2-10,12,19,22,31H,11,13H2,1H3,(H,34,38)(H,35,37)(H,32,33,36)/t19-,22-/m1/s1
InChIKeyBZSOOFCPERGONN-DENIHFKCSA-N
MW545.95 g/mol
LogP4.48
Rot. Bonds6

About (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 147181772) has the molecular formula C26H23ClF3N5O3 and a molecular weight of 545.95 g/mol. Its IUPAC name is (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID147181772
Molecular FormulaC26H23ClF3N5O3
Molecular Weight545.95 g/mol
Exact Mass545.14
IUPAC Name(2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIInChI=1S/C26H23ClF3N5O3/c1-14(36)33-23-8-5-17(12-32-23)15-3-2-4-16(9-15)24(37)35-19-11-22(31-13-19)25(38)34-18-6-7-21(27)20(10-18)26(28,29)30/h2-10,12,19,22,31H,11,13H2,1H3,(H,34,38)(H,35,37)(H,32,33,36)/t19-,22-/m1/s1
InChIKeyBZSOOFCPERGONN-DENIHFKCSA-N
XLogP4.48
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.95
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 147181772) is (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1.
What is the InChIKey of (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BZSOOFCPERGONN-DENIHFKCSA-N. The full InChI is InChI=1S/C26H23ClF3N5O3/c1-14(36)33-23-8-5-17(12-32-23)15-3-2-4-16(9-15)24(37)35-19-11-22(31-13-19)25(38)34-18-6-7-21(27)20(10-18)26(28,29)30/h2-10,12,19,22,31H,11,13H2,1H3,(H,34,38)(H,35,37)(H,32,33,36)/t19-,22-/m1/s1.
What are the key properties of (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 545.95 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 147181772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).