6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide

C26H21F5N4O2 — CID 69361094

IUPAC6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide
SMILESCN(C)/C=C/C(=O)c1c(-c2cccc(C3(F)C=CC=C(F)C3C(N)=O)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H21F5N4O2/c1-34(2)12-10-20(36)21-19-9-8-17(26(29,30)31)14-35(19)33-23(21)15-5-3-6-16(13-15)25(28)11-4-7-18(27)22(25)24(32)37/h3-14,22H,1-2H3,(H2,32,37)/b12-10+
InChIKeyDVGFYLVMJXYXRN-ZRDIBKRKSA-N
MW516.47 g/mol
LogP4.97
Rot. Bonds6

About 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide

6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 69361094) has the molecular formula C26H21F5N4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID69361094
Molecular FormulaC26H21F5N4O2
Molecular Weight516.47 g/mol
Exact Mass516.16
IUPAC Name6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide
SMILESCN(C)/C=C/C(=O)c1c(-c2cccc(C3(F)C=CC=C(F)C3C(N)=O)c2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H21F5N4O2/c1-34(2)12-10-20(36)21-19-9-8-17(26(29,30)31)14-35(19)33-23(21)15-5-3-6-16(13-15)25(28)11-4-7-18(27)22(25)24(32)37/h3-14,22H,1-2H3,(H2,32,37)/b12-10+
InChIKeyDVGFYLVMJXYXRN-ZRDIBKRKSA-N
XLogP4.97
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide (CID 69361094) is 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide is CN(C)/C=C/C(=O)c1c(-c2cccc(C3(F)C=CC=C(F)C3C(N)=O)c2)nn2cc(C(F)(F)F)ccc12.
What is the InChIKey of 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is DVGFYLVMJXYXRN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H21F5N4O2/c1-34(2)12-10-20(36)21-19-9-8-17(26(29,30)31)14-35(19)33-23(21)15-5-3-6-16(13-15)25(28)11-4-7-18(27)22(25)24(32)37/h3-14,22H,1-2H3,(H2,32,37)/b12-10+.
What are the key properties of 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide?
6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 516.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 69361094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).