(2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C28H27BrFN7O3 — CID 126654070

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4n3CCCC4)cc12
InChIInChI=1S/C28H27BrFN7O3/c1-16(38)27-19-11-17(22-13-31-25-7-2-3-10-35(22)25)8-9-20(19)37(34-27)15-26(39)36-14-18(30)12-21(36)28(40)33-24-6-4-5-23(29)32-24/h4-6,8-9,11,13,18,21H,2-3,7,10,12,14-15H2,1H3,(H,32,33,40)/t18-,21+/m1/s1
InChIKeySCGFNYCIEBGTDG-NQIIRXRSSA-N
MW608.47 g/mol
LogP4.17
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126654070) has the molecular formula C28H27BrFN7O3 and a molecular weight of 608.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126654070
Molecular FormulaC28H27BrFN7O3
Molecular Weight608.47 g/mol
Exact Mass607.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4n3CCCC4)cc12
InChIInChI=1S/C28H27BrFN7O3/c1-16(38)27-19-11-17(22-13-31-25-7-2-3-10-35(22)25)8-9-20(19)37(34-27)15-26(39)36-14-18(30)12-21(36)28(40)33-24-6-4-5-23(29)32-24/h4-6,8-9,11,13,18,21H,2-3,7,10,12,14-15H2,1H3,(H,32,33,40)/t18-,21+/m1/s1
InChIKeySCGFNYCIEBGTDG-NQIIRXRSSA-N
XLogP4.17
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126654070) is (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4n3CCCC4)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SCGFNYCIEBGTDG-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H27BrFN7O3/c1-16(38)27-19-11-17(22-13-31-25-7-2-3-10-35(22)25)8-9-20(19)37(34-27)15-26(39)36-14-18(30)12-21(36)28(40)33-24-6-4-5-23(29)32-24/h4-6,8-9,11,13,18,21H,2-3,7,10,12,14-15H2,1H3,(H,32,33,40)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 608.47 g/mol, XLogP of 4.17, 6 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-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126654070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).