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

C34H27ClF2N8O3 — CID 126643527

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H27ClF2N8O3/c1-17(46)32-24-10-19(20-12-38-18(2)39-13-20)6-9-27(24)45(43-32)15-29(47)44-14-21(36)11-28(44)34(48)42-25-5-3-4-23(31(25)37)22-7-8-26-33(30(22)35)41-16-40-26/h3-10,12-13,16,21,28H,11,14-15H2,1-2H3,(H,40,41)(H,42,48)/t21-,28+/m1/s1
InChIKeyOSMABHPBXTWTHF-PIKZIKFNSA-N
MW669.09 g/mol
LogP5.92
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643527) has the molecular formula C34H27ClF2N8O3 and a molecular weight of 669.09 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-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-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643527
Molecular FormulaC34H27ClF2N8O3
Molecular Weight669.09 g/mol
Exact Mass668.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H27ClF2N8O3/c1-17(46)32-24-10-19(20-12-38-18(2)39-13-20)6-9-27(24)45(43-32)15-29(47)44-14-21(36)11-28(44)34(48)42-25-5-3-4-23(31(25)37)22-7-8-26-33(30(22)35)41-16-40-26/h3-10,12-13,16,21,28H,11,14-15H2,1-2H3,(H,40,41)(H,42,48)/t21-,28+/m1/s1
InChIKeyOSMABHPBXTWTHF-PIKZIKFNSA-N
XLogP5.92
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 55.92
H-Bond Donors ≤ 52
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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-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-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643527) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-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-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-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-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)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-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is OSMABHPBXTWTHF-PIKZIKFNSA-N. The full InChI is InChI=1S/C34H27ClF2N8O3/c1-17(46)32-24-10-19(20-12-38-18(2)39-13-20)6-9-27(24)45(43-32)15-29(47)44-14-21(36)11-28(44)34(48)42-25-5-3-4-23(31(25)37)22-7-8-26-33(30(22)35)41-16-40-26/h3-10,12-13,16,21,28H,11,14-15H2,1-2H3,(H,40,41)(H,42,48)/t21-,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-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 669.09 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).