(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide

C27H24ClFN6O3 — CID 126623442

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24ClFN6O3/c1-15(36)26-22-8-17(18-11-30-16(2)31-12-18)6-7-23(22)35(33-26)14-25(37)34-13-20(29)10-24(34)27(38)32-21-5-3-4-19(28)9-21/h3-9,11-12,20,24H,10,13-14H2,1-2H3,(H,32,38)/t20-,24+/m1/s1
InChIKeyIIGWGZXGWWDDIS-YKSBVNFPSA-N
MW534.98 g/mol
LogP4.24
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623442) has the molecular formula C27H24ClFN6O3 and a molecular weight of 534.98 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623442
Molecular FormulaC27H24ClFN6O3
Molecular Weight534.98 g/mol
Exact Mass534.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24ClFN6O3/c1-15(36)26-22-8-17(18-11-30-16(2)31-12-18)6-7-23(22)35(33-26)14-25(37)34-13-20(29)10-24(34)27(38)32-21-5-3-4-19(28)9-21/h3-9,11-12,20,24H,10,13-14H2,1-2H3,(H,32,38)/t20-,24+/m1/s1
InChIKeyIIGWGZXGWWDDIS-YKSBVNFPSA-N
XLogP4.24
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.98
LogP ≤ 54.24
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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623442) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IIGWGZXGWWDDIS-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H24ClFN6O3/c1-15(36)26-22-8-17(18-11-30-16(2)31-12-18)6-7-23(22)35(33-26)14-25(37)34-13-20(29)10-24(34)27(38)32-21-5-3-4-19(28)9-21/h3-9,11-12,20,24H,10,13-14H2,1-2H3,(H,32,38)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 534.98 g/mol, XLogP of 4.24, 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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).