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

C31H29ClF2N6O3 — CID 126642964

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC/C(F)=C(/C)c2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H29ClF2N6O3/c1-17(20-5-4-6-23(32)9-20)26(34)14-37-31(43)28-11-24(33)15-39(28)29(42)16-40-27-8-7-21(22-12-35-19(3)36-13-22)10-25(27)30(38-40)18(2)41/h4-10,12-13,24,28H,11,14-16H2,1-3H3,(H,37,43)/b26-17+/t24-,28+/m1/s1
InChIKeyWHXGFLQYIFPFPD-OJVJINHCSA-N
MW607.06 g/mol
LogP5.11
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642964) has the molecular formula C31H29ClF2N6O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642964
Molecular FormulaC31H29ClF2N6O3
Molecular Weight607.06 g/mol
Exact Mass606.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC/C(F)=C(/C)c2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H29ClF2N6O3/c1-17(20-5-4-6-23(32)9-20)26(34)14-37-31(43)28-11-24(33)15-39(28)29(42)16-40-27-8-7-21(22-12-35-19(3)36-13-22)10-25(27)30(38-40)18(2)41/h4-10,12-13,24,28H,11,14-16H2,1-3H3,(H,37,43)/b26-17+/t24-,28+/m1/s1
InChIKeyWHXGFLQYIFPFPD-OJVJINHCSA-N
XLogP5.11
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 55.11
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-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide (CID 126642964) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-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-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC/C(F)=C(/C)c2cccc(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-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WHXGFLQYIFPFPD-OJVJINHCSA-N. The full InChI is InChI=1S/C31H29ClF2N6O3/c1-17(20-5-4-6-23(32)9-20)26(34)14-37-31(43)28-11-24(33)15-39(28)29(42)16-40-27-8-7-21(22-12-35-19(3)36-13-22)10-25(27)30(38-40)18(2)41/h4-10,12-13,24,28H,11,14-16H2,1-3H3,(H,37,43)/b26-17+/t24-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 607.06 g/mol, XLogP of 5.11, 8 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-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).