(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one

C22H21F6N7O — CID 175601702

IUPAC(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
SMILESCC[C@H]1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C(F)C(F)F
InChIInChI=1S/C22H21F6N7O/c1-3-15-21(36)33(2)16-8-30-22(32-20(16)35(15)19(28)18(26)27)29-6-12-7-31-34(10-12)9-11-4-13(23)17(25)14(24)5-11/h4-5,7-8,10,15,18-19H,3,6,9H2,1-2H3,(H,29,30,32)/t15-,19?/m0/s1
InChIKeyWKMQETUDILDKGG-FUKCDUGKSA-N
MW513.45 g/mol
LogP3.87
Rot. Bonds8

About (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one

(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one (PubChem CID 175601702) has the molecular formula C22H21F6N7O and a molecular weight of 513.45 g/mol. Its IUPAC name is (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
PubChem CID175601702
Molecular FormulaC22H21F6N7O
Molecular Weight513.45 g/mol
Exact Mass513.17
IUPAC Name(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
SMILESCC[C@H]1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C(F)C(F)F
InChIInChI=1S/C22H21F6N7O/c1-3-15-21(36)33(2)16-8-30-22(32-20(16)35(15)19(28)18(26)27)29-6-12-7-31-34(10-12)9-11-4-13(23)17(25)14(24)5-11/h4-5,7-8,10,15,18-19H,3,6,9H2,1-2H3,(H,29,30,32)/t15-,19?/m0/s1
InChIKeyWKMQETUDILDKGG-FUKCDUGKSA-N
XLogP3.87
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one with MolForge

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Related Compounds

5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194297
(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194005
5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane
CID 153355462
(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159294376
(7S)-7-ethyl-5-methyl-8-(2,2,2-trifluoroethyl)-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 161455181
(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194634
7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-5-propan-2-yl-7H-pteridin-6-one
CID 146203317
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
7-ethyl-5-(2-fluoroethyl)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7H-pteridin-6-one
CID 146203269
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
(7S)-7-ethyl-2-[[1-[(5-fluoro-6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203103
(6aS)-5-methyl-2-[[1-[(3-propan-2-ylphenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158374526

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The IUPAC name of (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one (CID 175601702) is (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one is CC[C@H]1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C(F)C(F)F.
What is the InChIKey of (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The InChIKey is WKMQETUDILDKGG-FUKCDUGKSA-N. The full InChI is InChI=1S/C22H21F6N7O/c1-3-15-21(36)33(2)16-8-30-22(32-20(16)35(15)19(28)18(26)27)29-6-12-7-31-34(10-12)9-11-4-13(23)17(25)14(24)5-11/h4-5,7-8,10,15,18-19H,3,6,9H2,1-2H3,(H,29,30,32)/t15-,19?/m0/s1.
What are the key properties of (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one has a molecular weight of 513.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one is sourced from PubChem (CID 175601702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).