(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide

C30H25F4N5O4 — CID 138626321

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)C1CC(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc21
InChIInChI=1S/C30H25F4N5O4/c1-15(40)23-9-18(21-4-2-16(8-24(21)23)17-6-7-35-36-13-17)10-27(41)39-14-20(31)12-25(39)29(42)37-28-22-5-3-19(30(32,33)34)11-26(22)43-38-28/h2-8,11,13,18,20,23,25H,9-10,12,14H2,1H3,(H,37,38,42)/t18?,20-,23?,25+/m1/s1
InChIKeyZBQFNVXDWHKFKC-WHTASBLPSA-N
MW595.55 g/mol
LogP5.43
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 138626321) has the molecular formula C30H25F4N5O4 and a molecular weight of 595.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID138626321
Molecular FormulaC30H25F4N5O4
Molecular Weight595.55 g/mol
Exact Mass595.18
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)C1CC(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc21
InChIInChI=1S/C30H25F4N5O4/c1-15(40)23-9-18(21-4-2-16(8-24(21)23)17-6-7-35-36-13-17)10-27(41)39-14-20(31)12-25(39)29(42)37-28-22-5-3-19(30(32,33)34)11-26(22)43-38-28/h2-8,11,13,18,20,23,25H,9-10,12,14H2,1H3,(H,37,38,42)/t18?,20-,23?,25+/m1/s1
InChIKeyZBQFNVXDWHKFKC-WHTASBLPSA-N
XLogP5.43
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide (CID 138626321) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)C1CC(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc21.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZBQFNVXDWHKFKC-WHTASBLPSA-N. The full InChI is InChI=1S/C30H25F4N5O4/c1-15(40)23-9-18(21-4-2-16(8-24(21)23)17-6-7-35-36-13-17)10-27(41)39-14-20(31)12-25(39)29(42)37-28-22-5-3-19(30(32,33)34)11-26(22)43-38-28/h2-8,11,13,18,20,23,25H,9-10,12,14H2,1H3,(H,37,38,42)/t18?,20-,23?,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 595.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-yl-2,3-dihydro-1H-inden-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138626321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).