(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide

C25H22F3N7O3 — CID 58691421

IUPAC(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
SMILESCC1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Oc3cccc4[nH]c(=O)c(N)nc34)ncn2)N1
InChIInChI=1S/C25H22F3N7O3/c1-12-5-8-16(32-12)23(36)34-18-9-13(25(26,27)28)6-7-14(18)17-10-20(31-11-30-17)38-19-4-2-3-15-21(19)35-22(29)24(37)33-15/h2-4,6-7,9-12,16,32H,5,8H2,1H3,(H2,29,35)(H,33,37)(H,34,36)/t12?,16-/m0/s1
InChIKeyFUIPVAWXASPLHW-INSVYWFGSA-N
MW525.49 g/mol
LogP3.85
Rot. Bonds5

About (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide

(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 58691421) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID58691421
Molecular FormulaC25H22F3N7O3
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
SMILESCC1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Oc3cccc4[nH]c(=O)c(N)nc34)ncn2)N1
InChIInChI=1S/C25H22F3N7O3/c1-12-5-8-16(32-12)23(36)34-18-9-13(25(26,27)28)6-7-14(18)17-10-20(31-11-30-17)38-19-4-2-3-15-21(19)35-22(29)24(37)33-15/h2-4,6-7,9-12,16,32H,5,8H2,1H3,(H2,29,35)(H,33,37)(H,34,36)/t12?,16-/m0/s1
InChIKeyFUIPVAWXASPLHW-INSVYWFGSA-N
XLogP3.85
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide (CID 58691421) is (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide is CC1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Oc3cccc4[nH]c(=O)c(N)nc34)ncn2)N1.
What is the InChIKey of (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is FUIPVAWXASPLHW-INSVYWFGSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-12-5-8-16(32-12)23(36)34-18-9-13(25(26,27)28)6-7-14(18)17-10-20(31-11-30-17)38-19-4-2-3-15-21(19)35-22(29)24(37)33-15/h2-4,6-7,9-12,16,32H,5,8H2,1H3,(H2,29,35)(H,33,37)(H,34,36)/t12?,16-/m0/s1.
What are the key properties of (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?
(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58691421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).