(2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

C25H29F2N5O2S — CID 162126092

IUPAC(2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCOc1c(F)cc(Cn2cc(CCc3cc4c(c(C)n3)NC(=O)[C@H](C3CC3)N4C)cn2)cc1F.S
InChIInChI=1S/C25H27F2N5O2.H2S/c1-14-22-21(31(2)23(17-5-6-17)25(33)30-22)10-18(29-14)7-4-15-11-28-32(12-15)13-16-8-19(26)24(34-3)20(27)9-16;/h8-12,17,23H,4-7,13H2,1-3H3,(H,30,33);1H2/t23-;/m0./s1
InChIKeyZIAWUQDOCIIGCH-BQAIUKQQSA-N
MW501.60 g/mol
LogP3.99
Rot. Bonds7

About (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

(2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (PubChem CID 162126092) has the molecular formula C25H29F2N5O2S and a molecular weight of 501.60 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
PubChem CID162126092
Molecular FormulaC25H29F2N5O2S
Molecular Weight501.60 g/mol
Exact Mass501.20
IUPAC Name(2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCOc1c(F)cc(Cn2cc(CCc3cc4c(c(C)n3)NC(=O)[C@H](C3CC3)N4C)cn2)cc1F.S
InChIInChI=1S/C25H27F2N5O2.H2S/c1-14-22-21(31(2)23(17-5-6-17)25(33)30-22)10-18(29-14)7-4-15-11-28-32(12-15)13-16-8-19(26)24(34-3)20(27)9-16;/h8-12,17,23H,4-7,13H2,1-3H3,(H,30,33);1H2/t23-;/m0./s1
InChIKeyZIAWUQDOCIIGCH-BQAIUKQQSA-N
XLogP3.99
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane with MolForge

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Related Compounds

(2S)-2-cyclopropyl-7-[[1-[(5-fluoro-6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444537
(2S)-7-[2-[1-[(6-cyclopropyl-5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 162008513
(6aR)-2-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4-methyl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one
CID 167622836
(2S)-7-[2-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
CID 167627740
(2S)-2-[(1R)-1-methoxyethyl]-1,5-dimethyl-7-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 167619523
(7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
CID 162219458
2-cyclopropyl-7-[[1-[[(1R)-3,3-difluorocyclopentyl]methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202613
5-[[4-[2-[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]ethyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane
CID 167600917
(2S)-7-[[1-[(3-fluoro-4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202806
7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194244
(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
CID 162124140
7-[[1-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203545

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The IUPAC name of (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (CID 162126092) is (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.
What is the SMILES notation for (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The canonical SMILES for (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is COc1c(F)cc(Cn2cc(CCc3cc4c(c(C)n3)NC(=O)[C@H](C3CC3)N4C)cn2)cc1F.S.
What is the InChIKey of (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The InChIKey is ZIAWUQDOCIIGCH-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H27F2N5O2.H2S/c1-14-22-21(31(2)23(17-5-6-17)25(33)30-22)10-18(29-14)7-4-15-11-28-32(12-15)13-16-8-19(26)24(34-3)20(27)9-16;/h8-12,17,23H,4-7,13H2,1-3H3,(H,30,33);1H2/t23-;/m0./s1.
What are the key properties of (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
(2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane has a molecular weight of 501.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is sourced from PubChem (CID 162126092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).