4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide

C21H21ClF2N4O2S — CID 58523719

IUPAC4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC#Cc2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCC3)CC1
InChIInChI=1S/C21H21ClF2N4O2S/c22-20-16(17(23)5-6-18(20)24)14-28-8-2-4-19-21(28)26-15(13-25-19)3-1-7-27-9-11-31(29,30)12-10-27/h5-6,13H,2,4,7-12,14H2
InChIKeyHZWUUSMPQJQEQQ-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.44
Rot. Bonds3

About 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide

4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 58523719) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide
PubChem CID58523719
Molecular FormulaC21H21ClF2N4O2S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC#Cc2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCC3)CC1
InChIInChI=1S/C21H21ClF2N4O2S/c22-20-16(17(23)5-6-18(20)24)14-28-8-2-4-19-21(28)26-15(13-25-19)3-1-7-27-9-11-31(29,30)12-10-27/h5-6,13H,2,4,7-12,14H2
InChIKeyHZWUUSMPQJQEQQ-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one
CID 58523449
5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-2-piperazin-1-yl-1,3-thiazole
CID 58523881
4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 58523630
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864141
1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one
CID 58523693
2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928199
6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929216
2-methylsulfanyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928187
2-(4-chlorophenyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864641
5-chloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62892346
4-[(2,4-dichlorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 51108757
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide (CID 58523719) is 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(CC#Cc2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCC3)CC1.
What is the InChIKey of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is HZWUUSMPQJQEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c22-20-16(17(23)5-6-18(20)24)14-28-8-2-4-19-21(28)26-15(13-25-19)3-1-7-27-9-11-31(29,30)12-10-27/h5-6,13H,2,4,7-12,14H2.
What are the key properties of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide?
4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 466.94 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 58523719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).