(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide

C33H23F7N6O3 — CID 126643500

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H23F7N6O3/c1-14(47)32-20-8-16(17-10-41-15(2)42-11-17)6-7-22(20)46(44-32)13-24(48)45-12-18(34)9-23(45)33(49)43-21-5-3-4-19(26(21)35)25-27(36)29(38)31(40)30(39)28(25)37/h3-8,10-11,18,23H,9,12-13H2,1-2H3,(H,43,49)/t18-,23+/m1/s1
InChIKeyCNTQURVLSKPGFV-JPYJTQIMSA-N
MW684.57 g/mol
LogP6.08
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 126643500) has the molecular formula C33H23F7N6O3 and a molecular weight of 684.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID126643500
Molecular FormulaC33H23F7N6O3
Molecular Weight684.57 g/mol
Exact Mass684.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H23F7N6O3/c1-14(47)32-20-8-16(17-10-41-15(2)42-11-17)6-7-22(20)46(44-32)13-24(48)45-12-18(34)9-23(45)33(49)43-21-5-3-4-19(26(21)35)25-27(36)29(38)31(40)30(39)28(25)37/h3-8,10-11,18,23H,9,12-13H2,1-2H3,(H,43,49)/t18-,23+/m1/s1
InChIKeyCNTQURVLSKPGFV-JPYJTQIMSA-N
XLogP6.08
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide (CID 126643500) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)c(F)c(F)c(F)c3F)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]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is CNTQURVLSKPGFV-JPYJTQIMSA-N. The full InChI is InChI=1S/C33H23F7N6O3/c1-14(47)32-20-8-16(17-10-41-15(2)42-11-17)6-7-22(20)46(44-32)13-24(48)45-12-18(34)9-23(45)33(49)43-21-5-3-4-19(26(21)35)25-27(36)29(38)31(40)30(39)28(25)37/h3-8,10-11,18,23H,9,12-13H2,1-2H3,(H,43,49)/t18-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 684.57 g/mol, XLogP of 6.08, 7 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]-4-fluoro-N-[2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).