(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide

C26H27Cl2FN6O3 — CID 126623007

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H27Cl2FN6O3/c1-13(20-8-26(20,27)28)32-25(38)22-7-18(29)11-34(22)23(37)12-35-21-5-4-16(17-9-30-15(3)31-10-17)6-19(21)24(33-35)14(2)36/h4-6,9-10,13,18,20,22H,7-8,11-12H2,1-3H3,(H,32,38)/t13-,18-,20-,22+/m1/s1
InChIKeyJYEXZFZNBRDEKX-FPZBQUANSA-N
MW561.45 g/mol
LogP3.64
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623007) has the molecular formula C26H27Cl2FN6O3 and a molecular weight of 561.45 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623007
Molecular FormulaC26H27Cl2FN6O3
Molecular Weight561.45 g/mol
Exact Mass560.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H27Cl2FN6O3/c1-13(20-8-26(20,27)28)32-25(38)22-7-18(29)11-34(22)23(37)12-35-21-5-4-16(17-9-30-15(3)31-10-17)6-19(21)24(33-35)14(2)36/h4-6,9-10,13,18,20,22H,7-8,11-12H2,1-3H3,(H,32,38)/t13-,18-,20-,22+/m1/s1
InChIKeyJYEXZFZNBRDEKX-FPZBQUANSA-N
XLogP3.64
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide (CID 126623007) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-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-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)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-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JYEXZFZNBRDEKX-FPZBQUANSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3/c1-13(20-8-26(20,27)28)32-25(38)22-7-18(29)11-34(22)23(37)12-35-21-5-4-16(17-9-30-15(3)31-10-17)6-19(21)24(33-35)14(2)36/h4-6,9-10,13,18,20,22H,7-8,11-12H2,1-3H3,(H,32,38)/t13-,18-,20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 561.45 g/mol, XLogP of 3.64, 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]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).