methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate

C26H26F2N4O3S2 — CID 87723807

IUPACmethyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4ncccn4n3)s2)cc1N(CC(F)F)C(=O)C1CCC(C)CC1
InChIInChI=1S/C26H26F2N4O3S2/c1-15-4-6-16(7-5-15)25(33)31(14-22(27)28)18-13-21(37-24(18)26(34)35-2)20-9-8-19(36-20)17-12-23-29-10-3-11-32(23)30-17/h3,8-13,15-16,22H,4-7,14H2,1-2H3
InChIKeyAJSJKYOVCZQATN-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.40
Rot. Bonds7

About methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate

methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate (PubChem CID 87723807) has the molecular formula C26H26F2N4O3S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate
PubChem CID87723807
Molecular FormulaC26H26F2N4O3S2
Molecular Weight544.65 g/mol
Exact Mass544.14
IUPAC Namemethyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4ncccn4n3)s2)cc1N(CC(F)F)C(=O)C1CCC(C)CC1
InChIInChI=1S/C26H26F2N4O3S2/c1-15-4-6-16(7-5-15)25(33)31(14-22(27)28)18-13-21(37-24(18)26(34)35-2)20-9-8-19(36-20)17-12-23-29-10-3-11-32(23)30-17/h3,8-13,15-16,22H,4-7,14H2,1-2H3
InChIKeyAJSJKYOVCZQATN-UHFFFAOYSA-N
XLogP6.40
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate (CID 87723807) is methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4ncccn4n3)s2)cc1N(CC(F)F)C(=O)C1CCC(C)CC1.
What is the InChIKey of methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The InChIKey is AJSJKYOVCZQATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3S2/c1-15-4-6-16(7-5-15)25(33)31(14-22(27)28)18-13-21(37-24(18)26(34)35-2)20-9-8-19(36-20)17-12-23-29-10-3-11-32(23)30-17/h3,8-13,15-16,22H,4-7,14H2,1-2H3.
What are the key properties of methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 87723807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).