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

C28H23ClF4N6O3 — CID 118322577

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2C(F)(F)F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H23ClF4N6O3/c1-15(40)20-12-38(23-6-5-17(8-19(20)23)36-18-9-34-14-35-10-18)13-25(41)39-11-16(30)7-24(39)27(42)37-22-4-2-3-21(29)26(22)28(31,32)33/h2-6,8-10,12,14,16,24,36H,7,11,13H2,1H3,(H,37,42)/t16-,24+/m1/s1
InChIKeyUSFCQUHRXUYFMG-GYCJOSAFSA-N
MW602.98 g/mol
LogP5.63
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322577) has the molecular formula C28H23ClF4N6O3 and a molecular weight of 602.98 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322577
Molecular FormulaC28H23ClF4N6O3
Molecular Weight602.98 g/mol
Exact Mass602.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2C(F)(F)F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H23ClF4N6O3/c1-15(40)20-12-38(23-6-5-17(8-19(20)23)36-18-9-34-14-35-10-18)13-25(41)39-11-16(30)7-24(39)27(42)37-22-4-2-3-21(29)26(22)28(31,32)33/h2-6,8-10,12,14,16,24,36H,7,11,13H2,1H3,(H,37,42)/t16-,24+/m1/s1
InChIKeyUSFCQUHRXUYFMG-GYCJOSAFSA-N
XLogP5.63
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.98
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322577) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-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-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2C(F)(F)F)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is USFCQUHRXUYFMG-GYCJOSAFSA-N. The full InChI is InChI=1S/C28H23ClF4N6O3/c1-15(40)20-12-38(23-6-5-17(8-19(20)23)36-18-9-34-14-35-10-18)13-25(41)39-11-16(30)7-24(39)27(42)37-22-4-2-3-21(29)26(22)28(31,32)33/h2-6,8-10,12,14,16,24,36H,7,11,13H2,1H3,(H,37,42)/t16-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 602.98 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).