1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide

C24H29F3N6O3 — CID 134420565

IUPAC1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide
SMILESC=N/C(OCC(F)(F)F)=C(C)\C=C(/C)Cn1cc2c(NC(=O)C3CCN(C(C)=O)CC3)nccc2n1
InChIInChI=1S/C24H29F3N6O3/c1-15(11-16(2)23(28-4)36-14-24(25,26)27)12-33-13-19-20(31-33)5-8-29-21(19)30-22(35)18-6-9-32(10-7-18)17(3)34/h5,8,11,13,18H,4,6-7,9-10,12,14H2,1-3H3,(H,29,30,35)/b15-11+,23-16+
InChIKeyJNOVCGOOZSBCBJ-DJKNNIRCSA-N
MW506.53 g/mol
LogP4.09
Rot. Bonds8

About 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide

1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide (PubChem CID 134420565) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide
PubChem CID134420565
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide
SMILESC=N/C(OCC(F)(F)F)=C(C)\C=C(/C)Cn1cc2c(NC(=O)C3CCN(C(C)=O)CC3)nccc2n1
InChIInChI=1S/C24H29F3N6O3/c1-15(11-16(2)23(28-4)36-14-24(25,26)27)12-33-13-19-20(31-33)5-8-29-21(19)30-22(35)18-6-9-32(10-7-18)17(3)34/h5,8,11,13,18H,4,6-7,9-10,12,14H2,1-3H3,(H,29,30,35)/b15-11+,23-16+
InChIKeyJNOVCGOOZSBCBJ-DJKNNIRCSA-N
XLogP4.09
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide (CID 134420565) is 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide is C=N/C(OCC(F)(F)F)=C(C)\C=C(/C)Cn1cc2c(NC(=O)C3CCN(C(C)=O)CC3)nccc2n1.
What is the InChIKey of 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide?
The InChIKey is JNOVCGOOZSBCBJ-DJKNNIRCSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-15(11-16(2)23(28-4)36-14-24(25,26)27)12-33-13-19-20(31-33)5-8-29-21(19)30-22(35)18-6-9-32(10-7-18)17(3)34/h5,8,11,13,18H,4,6-7,9-10,12,14H2,1-3H3,(H,29,30,35)/b15-11+,23-16+.
What are the key properties of 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide?
1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134420565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).