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

C25H22BrFN8O3 — CID 118322550

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncc(Br)cn2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C25H22BrFN8O3/c1-14(36)20-11-34(21-3-2-17(5-19(20)21)32-18-8-28-13-29-9-18)12-23(37)35-10-16(27)4-22(35)24(38)33-25-30-6-15(26)7-31-25/h2-3,5-9,11,13,16,22,32H,4,10,12H2,1H3,(H,30,31,33,38)/t16-,22+/m1/s1
InChIKeyABCAOIQEZPMKEC-ZHRRBRCNSA-N
MW581.41 g/mol
LogP3.51
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322550) has the molecular formula C25H22BrFN8O3 and a molecular weight of 581.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322550
Molecular FormulaC25H22BrFN8O3
Molecular Weight581.41 g/mol
Exact Mass580.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncc(Br)cn2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C25H22BrFN8O3/c1-14(36)20-11-34(21-3-2-17(5-19(20)21)32-18-8-28-13-29-9-18)12-23(37)35-10-16(27)4-22(35)24(38)33-25-30-6-15(26)7-31-25/h2-3,5-9,11,13,16,22,32H,4,10,12H2,1H3,(H,30,31,33,38)/t16-,22+/m1/s1
InChIKeyABCAOIQEZPMKEC-ZHRRBRCNSA-N
XLogP3.51
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 118322550) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncc(Br)cn2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ABCAOIQEZPMKEC-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H22BrFN8O3/c1-14(36)20-11-34(21-3-2-17(5-19(20)21)32-18-8-28-13-29-9-18)12-23(37)35-10-16(27)4-22(35)24(38)33-25-30-6-15(26)7-31-25/h2-3,5-9,11,13,16,22,32H,4,10,12H2,1H3,(H,30,31,33,38)/t16-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 581.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).