(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane

C24H30F3N7O2S — CID 167689808

IUPAC(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(CCc3cnn([C@@H](C)c4ccc(C(F)(F)F)nc4)c3)nc2N1C.S
InChIInChI=1S/C24H28F3N7O2.H2S/c1-13-20-22(33(4)21(15(3)36-5)23(35)32-20)31-19(30-13)9-6-16-10-29-34(12-16)14(2)17-7-8-18(28-11-17)24(25,26)27;/h7-8,10-12,14-15,21H,6,9H2,1-5H3,(H,32,35);1H2/t14-,15+,21-;/m0./s1
InChIKeyWTIMEDPYCPFUIU-FCAWHNQFSA-N
MW537.61 g/mol
LogP3.69
Rot. Bonds7

About (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane

(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane (PubChem CID 167689808) has the molecular formula C24H30F3N7O2S and a molecular weight of 537.61 g/mol. Its IUPAC name is (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane
PubChem CID167689808
Molecular FormulaC24H30F3N7O2S
Molecular Weight537.61 g/mol
Exact Mass537.21
IUPAC Name(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(CCc3cnn([C@@H](C)c4ccc(C(F)(F)F)nc4)c3)nc2N1C.S
InChIInChI=1S/C24H28F3N7O2.H2S/c1-13-20-22(33(4)21(15(3)36-5)23(35)32-20)31-19(30-13)9-6-16-10-29-34(12-16)14(2)17-7-8-18(28-11-17)24(25,26)27;/h7-8,10-12,14-15,21H,6,9H2,1-5H3,(H,32,35);1H2/t14-,15+,21-;/m0./s1
InChIKeyWTIMEDPYCPFUIU-FCAWHNQFSA-N
XLogP3.69
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane (CID 167689808) is (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane is CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(CCc3cnn([C@@H](C)c4ccc(C(F)(F)F)nc4)c3)nc2N1C.S.
What is the InChIKey of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is WTIMEDPYCPFUIU-FCAWHNQFSA-N. The full InChI is InChI=1S/C24H28F3N7O2.H2S/c1-13-20-22(33(4)21(15(3)36-5)23(35)32-20)31-19(30-13)9-6-16-10-29-34(12-16)14(2)17-7-8-18(28-11-17)24(25,26)27;/h7-8,10-12,14-15,21H,6,9H2,1-5H3,(H,32,35);1H2/t14-,15+,21-;/m0./s1.
What are the key properties of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane?
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 537.61 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 167689808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).