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

C26H25F3N8O3 — CID 126623704

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H25F3N8O3/c1-14(38)25-19-7-16(17-9-30-15(2)31-10-17)3-4-20(19)37(34-25)13-24(39)36-11-18(27)8-21(36)26(40)32-23-5-6-35(33-23)12-22(28)29/h3-7,9-10,18,21-22H,8,11-13H2,1-2H3,(H,32,33,40)/t18-,21+/m1/s1
InChIKeyDTARGKLZCAHUIL-NQIIRXRSSA-N
MW554.53 g/mol
LogP3.04
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623704) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623704
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H25F3N8O3/c1-14(38)25-19-7-16(17-9-30-15(2)31-10-17)3-4-20(19)37(34-25)13-24(39)36-11-18(27)8-21(36)26(40)32-23-5-6-35(33-23)12-22(28)29/h3-7,9-10,18,21-22H,8,11-13H2,1-2H3,(H,32,33,40)/t18-,21+/m1/s1
InChIKeyDTARGKLZCAHUIL-NQIIRXRSSA-N
XLogP3.04
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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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-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 126623704) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-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-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)F)n2)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-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DTARGKLZCAHUIL-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-14(38)25-19-7-16(17-9-30-15(2)31-10-17)3-4-20(19)37(34-25)13-24(39)36-11-18(27)8-21(36)26(40)32-23-5-6-35(33-23)12-22(28)29/h3-7,9-10,18,21-22H,8,11-13H2,1-2H3,(H,32,33,40)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).