(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C29H27BrFN7O3 — CID 126623179

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H27BrFN7O3/c1-15(39)27-22-9-18(19-11-32-16(2)33-12-19)5-7-23(22)38(36-27)14-26(40)37-13-20(31)10-24(37)29(41)35-28-21(17-3-4-17)6-8-25(30)34-28/h5-9,11-12,17,20,24H,3-4,10,13-14H2,1-2H3,(H,34,35,41)/t20-,24+/m1/s1
InChIKeyHSTUTLCDRTYIFX-YKSBVNFPSA-N
MW620.48 g/mol
LogP4.62
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623179) has the molecular formula C29H27BrFN7O3 and a molecular weight of 620.48 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623179
Molecular FormulaC29H27BrFN7O3
Molecular Weight620.48 g/mol
Exact Mass619.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H27BrFN7O3/c1-15(39)27-22-9-18(19-11-32-16(2)33-12-19)5-7-23(22)38(36-27)14-26(40)37-13-20(31)10-24(37)29(41)35-28-21(17-3-4-17)6-8-25(30)34-28/h5-9,11-12,17,20,24H,3-4,10,13-14H2,1-2H3,(H,34,35,41)/t20-,24+/m1/s1
InChIKeyHSTUTLCDRTYIFX-YKSBVNFPSA-N
XLogP4.62
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.48
LogP ≤ 54.62
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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623179) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-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-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)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-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HSTUTLCDRTYIFX-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H27BrFN7O3/c1-15(39)27-22-9-18(19-11-32-16(2)33-12-19)5-7-23(22)38(36-27)14-26(40)37-13-20(31)10-24(37)29(41)35-28-21(17-3-4-17)6-8-25(30)34-28/h5-9,11-12,17,20,24H,3-4,10,13-14H2,1-2H3,(H,34,35,41)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 620.48 g/mol, XLogP of 4.62, 7 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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).