1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide

C20H18F3N5O3S — CID 177307847

IUPAC1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide
SMILESCN(C(=O)c1csc(-c2c(C(N)=O)cnn2C)c1)C1COCc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F3N5O3S/c1-27(14-8-31-7-13-11(14)3-4-16(26-13)20(21,22)23)19(30)10-5-15(32-9-10)17-12(18(24)29)6-25-28(17)2/h3-6,9,14H,7-8H2,1-2H3,(H2,24,29)
InChIKeyKIJSVEKPKLSJDW-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.00
Rot. Bonds4

About 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide

1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide (PubChem CID 177307847) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide
PubChem CID177307847
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide
SMILESCN(C(=O)c1csc(-c2c(C(N)=O)cnn2C)c1)C1COCc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F3N5O3S/c1-27(14-8-31-7-13-11(14)3-4-16(26-13)20(21,22)23)19(30)10-5-15(32-9-10)17-12(18(24)29)6-25-28(17)2/h3-6,9,14H,7-8H2,1-2H3,(H2,24,29)
InChIKeyKIJSVEKPKLSJDW-UHFFFAOYSA-N
XLogP3.00
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide (CID 177307847) is 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide is CN(C(=O)c1csc(-c2c(C(N)=O)cnn2C)c1)C1COCc2nc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide?
The InChIKey is KIJSVEKPKLSJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-27(14-8-31-7-13-11(14)3-4-16(26-13)20(21,22)23)19(30)10-5-15(32-9-10)17-12(18(24)29)6-25-28(17)2/h3-6,9,14H,7-8H2,1-2H3,(H2,24,29).
What are the key properties of 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide?
1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[methyl-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamoyl]thiophen-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 177307847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).