(2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C28H26BrFN8O4 — CID 126623568

IUPAC(2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C28H26BrFN8O4/c1-15(39)27-20-8-17(18-10-32-25(33-11-18)12-31-16(2)40)6-7-21(20)38(36-27)14-26(41)37-13-19(30)9-22(37)28(42)35-24-5-3-4-23(29)34-24/h3-8,10-11,19,22H,9,12-14H2,1-2H3,(H,31,40)(H,34,35,42)/t19-,22+/m1/s1
InChIKeyDMIJMEYVWNORBX-KNQAVFIVSA-N
MW637.47 g/mol
LogP3.07
Rot. Bonds8

About (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623568) has the molecular formula C28H26BrFN8O4 and a molecular weight of 637.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623568
Molecular FormulaC28H26BrFN8O4
Molecular Weight637.47 g/mol
Exact Mass636.12
IUPAC Name(2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C28H26BrFN8O4/c1-15(39)27-20-8-17(18-10-32-25(33-11-18)12-31-16(2)40)6-7-21(20)38(36-27)14-26(41)37-13-19(30)9-22(37)28(42)35-24-5-3-4-23(29)34-24/h3-8,10-11,19,22H,9,12-14H2,1-2H3,(H,31,40)(H,34,35,42)/t19-,22+/m1/s1
InChIKeyDMIJMEYVWNORBX-KNQAVFIVSA-N
XLogP3.07
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623568) is (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DMIJMEYVWNORBX-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H26BrFN8O4/c1-15(39)27-20-8-17(18-10-32-25(33-11-18)12-31-16(2)40)6-7-21(20)38(36-27)14-26(41)37-13-19(30)9-22(37)28(42)35-24-5-3-4-23(29)34-24/h3-8,10-11,19,22H,9,12-14H2,1-2H3,(H,31,40)(H,34,35,42)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 637.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[5-[2-(acetamidomethyl)pyrimidin-5-yl]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).