(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide

C26H24FN7O3 — CID 118322568

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnc2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C26H24FN7O3/c1-16(35)22-13-33(23-5-4-18(8-21(22)23)31-20-10-29-15-30-11-20)14-25(36)34-12-17(27)7-24(34)26(37)32-19-3-2-6-28-9-19/h2-6,8-11,13,15,17,24,31H,7,12,14H2,1H3,(H,32,37)/t17-,24+/m1/s1
InChIKeyLYFPJRNZTADLAU-OSPHWJPCSA-N
MW501.52 g/mol
LogP3.35
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide (PubChem CID 118322568) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide
PubChem CID118322568
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnc2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C26H24FN7O3/c1-16(35)22-13-33(23-5-4-18(8-21(22)23)31-20-10-29-15-30-11-20)14-25(36)34-12-17(27)7-24(34)26(37)32-19-3-2-6-28-9-19/h2-6,8-11,13,15,17,24,31H,7,12,14H2,1H3,(H,32,37)/t17-,24+/m1/s1
InChIKeyLYFPJRNZTADLAU-OSPHWJPCSA-N
XLogP3.35
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide (CID 118322568) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnc2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is LYFPJRNZTADLAU-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-16(35)22-13-33(23-5-4-18(8-21(22)23)31-20-10-29-15-30-11-20)14-25(36)34-12-17(27)7-24(34)26(37)32-19-3-2-6-28-9-19/h2-6,8-11,13,15,17,24,31H,7,12,14H2,1H3,(H,32,37)/t17-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118322568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).