2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide

C30H30F2N6O4S — CID 159050292

IUPAC2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide
SMILESC=S1CCN(C(=O)c2nn(-c3cc(F)cc(F)c3)c3c2COc2cc(OC)c(-c4cnn(CC(N)=O)c4)cc2-3)C(C)(C)C1
InChIInChI=1S/C30H30F2N6O4S/c1-30(2)16-43(4)6-5-37(30)29(40)27-23-15-42-25-11-24(41-3)21(17-12-34-36(13-17)14-26(33)39)10-22(25)28(23)38(35-27)20-8-18(31)7-19(32)9-20/h7-13H,4-6,14-16H2,1-3H3,(H2,33,39)
InChIKeyCCKLRFMOJQGSKB-UHFFFAOYSA-N
MW608.67 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide

2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide (PubChem CID 159050292) has the molecular formula C30H30F2N6O4S and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide
PubChem CID159050292
Molecular FormulaC30H30F2N6O4S
Molecular Weight608.67 g/mol
Exact Mass608.20
IUPAC Name2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide
SMILESC=S1CCN(C(=O)c2nn(-c3cc(F)cc(F)c3)c3c2COc2cc(OC)c(-c4cnn(CC(N)=O)c4)cc2-3)C(C)(C)C1
InChIInChI=1S/C30H30F2N6O4S/c1-30(2)16-43(4)6-5-37(30)29(40)27-23-15-42-25-11-24(41-3)21(17-12-34-36(13-17)14-26(33)39)10-22(25)28(23)38(35-27)20-8-18(31)7-19(32)9-20/h7-13H,4-6,14-16H2,1-3H3,(H2,33,39)
InChIKeyCCKLRFMOJQGSKB-UHFFFAOYSA-N
XLogP4.00
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide with MolForge

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Related Compounds

US12227509, Example I-71
CID 164755136
US12227509, Example I-134
CID 164755186
US20240374587, Example I''-133
CID 164755190
US12227509, Example I-135
CID 164755200
US20240374587, Example I''-066
CID 164755209
US12227509, Example I-132
CID 164755231
US12227509, Example I-70
CID 164755242
US12227509, Example I-67
CID 164755249
N-tert-butyl-8-(5-fluorothiophen-2-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056352
[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazol-3-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone
CID 117805104
2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
CID 118615238
8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615244

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide (CID 159050292) is 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide is C=S1CCN(C(=O)c2nn(-c3cc(F)cc(F)c3)c3c2COc2cc(OC)c(-c4cnn(CC(N)=O)c4)cc2-3)C(C)(C)C1.
What is the InChIKey of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?
The InChIKey is CCKLRFMOJQGSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O4S/c1-30(2)16-43(4)6-5-37(30)29(40)27-23-15-42-25-11-24(41-3)21(17-12-34-36(13-17)14-26(33)39)10-22(25)28(23)38(35-27)20-8-18(31)7-19(32)9-20/h7-13H,4-6,14-16H2,1-3H3,(H2,33,39).
What are the key properties of 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide?
2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide has a molecular weight of 608.67 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 159050292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).