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

C25H24FN7O3 — CID 126643030

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2(C#N)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H24FN7O3/c1-14(34)23-19-7-16(17-9-28-15(2)29-10-17)3-4-20(19)33(31-23)12-22(35)32-11-18(26)8-21(32)24(36)30-25(13-27)5-6-25/h3-4,7,9-10,18,21H,5-6,8,11-12H2,1-2H3,(H,30,36)/t18-,21+/m1/s1
InChIKeyMMAAVSIZBSCEOO-NQIIRXRSSA-N
MW489.51 g/mol
LogP2.12
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643030) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-cyanocyclopropyl)-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-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643030
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2(C#N)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H24FN7O3/c1-14(34)23-19-7-16(17-9-28-15(2)29-10-17)3-4-20(19)33(31-23)12-22(35)32-11-18(26)8-21(32)24(36)30-25(13-27)5-6-25/h3-4,7,9-10,18,21H,5-6,8,11-12H2,1-2H3,(H,30,36)/t18-,21+/m1/s1
InChIKeyMMAAVSIZBSCEOO-NQIIRXRSSA-N
XLogP2.12
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-cyanocyclopropyl)-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-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643030) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-cyanocyclopropyl)-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-cyanocyclopropyl)-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-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2(C#N)CC2)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-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MMAAVSIZBSCEOO-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-14(34)23-19-7-16(17-9-28-15(2)29-10-17)3-4-20(19)33(31-23)12-22(35)32-11-18(26)8-21(32)24(36)30-25(13-27)5-6-25/h3-4,7,9-10,18,21H,5-6,8,11-12H2,1-2H3,(H,30,36)/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-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 489.51 g/mol, XLogP of 2.12, 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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).