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

C36H32ClF2N7O3 — CID 138626725

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C36H32ClF2N7O3/c1-21(47)34-27-15-22(23-17-40-36(41-18-23)44-13-4-5-14-44)11-12-30(27)46(43-34)20-32(48)45-19-24(38)16-31(45)35(49)42-29-10-6-8-26(33(29)39)25-7-2-3-9-28(25)37/h2-3,6-12,15,17-18,24,31H,4-5,13-14,16,19-20H2,1H3,(H,42,49)/t24-,31+/m1/s1
InChIKeyNELLVYZXQKHGLD-XJFCNFDWSA-N
MW684.15 g/mol
LogP6.33
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 138626725) has the molecular formula C36H32ClF2N7O3 and a molecular weight of 684.15 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID138626725
Molecular FormulaC36H32ClF2N7O3
Molecular Weight684.15 g/mol
Exact Mass683.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C36H32ClF2N7O3/c1-21(47)34-27-15-22(23-17-40-36(41-18-23)44-13-4-5-14-44)11-12-30(27)46(43-34)20-32(48)45-19-24(38)16-31(45)35(49)42-29-10-6-8-26(33(29)39)25-7-2-3-9-28(25)37/h2-3,6-12,15,17-18,24,31H,4-5,13-14,16,19-20H2,1H3,(H,42,49)/t24-,31+/m1/s1
InChIKeyNELLVYZXQKHGLD-XJFCNFDWSA-N
XLogP6.33
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 138626725) is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NELLVYZXQKHGLD-XJFCNFDWSA-N. The full InChI is InChI=1S/C36H32ClF2N7O3/c1-21(47)34-27-15-22(23-17-40-36(41-18-23)44-13-4-5-14-44)11-12-30(27)46(43-34)20-32(48)45-19-24(38)16-31(45)35(49)42-29-10-6-8-26(33(29)39)25-7-2-3-9-28(25)37/h2-3,6-12,15,17-18,24,31H,4-5,13-14,16,19-20H2,1H3,(H,42,49)/t24-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 684.15 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 138626725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).