(E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate

C26H29F3N7O2- — CID 140802691

IUPAC(E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(NC4=C/C(=C(/[O-])NCC5CCNC5)C=C4)nc23)CC1
InChIInChI=1S/C26H30F3N7O2/c27-26(28,29)9-5-22(37)35-12-7-18(8-13-35)21-2-1-11-36-23(21)33-25(34-36)32-20-4-3-19(14-20)24(38)31-16-17-6-10-30-15-17/h1-4,7,11,14,17,30-31,38H,5-6,8-10,12-13,15-16H2,(H,32,34)/p-1/b24-19+
InChIKeyGJFPRZHWICBQOE-LYBHJNIJSA-M
MW528.56 g/mol
LogP2.32
Rot. Bonds8

About (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate

(E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate (PubChem CID 140802691) has the molecular formula C26H29F3N7O2- and a molecular weight of 528.56 g/mol. Its IUPAC name is (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate
PubChem CID140802691
Molecular FormulaC26H29F3N7O2-
Molecular Weight528.56 g/mol
Exact Mass528.23
IUPAC Name(E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(NC4=C/C(=C(/[O-])NCC5CCNC5)C=C4)nc23)CC1
InChIInChI=1S/C26H30F3N7O2/c27-26(28,29)9-5-22(37)35-12-7-18(8-13-35)21-2-1-11-36-23(21)33-25(34-36)32-20-4-3-19(14-20)24(38)31-16-17-6-10-30-15-17/h1-4,7,11,14,17,30-31,38H,5-6,8-10,12-13,15-16H2,(H,32,34)/p-1/b24-19+
InChIKeyGJFPRZHWICBQOE-LYBHJNIJSA-M
XLogP2.32
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate?
The IUPAC name of (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate (CID 140802691) is (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate.
What is the SMILES notation for (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate?
The canonical SMILES for (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate is O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(NC4=C/C(=C(/[O-])NCC5CCNC5)C=C4)nc23)CC1.
What is the InChIKey of (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate?
The InChIKey is GJFPRZHWICBQOE-LYBHJNIJSA-M. The full InChI is InChI=1S/C26H30F3N7O2/c27-26(28,29)9-5-22(37)35-12-7-18(8-13-35)21-2-1-11-36-23(21)33-25(34-36)32-20-4-3-19(14-20)24(38)31-16-17-6-10-30-15-17/h1-4,7,11,14,17,30-31,38H,5-6,8-10,12-13,15-16H2,(H,32,34)/p-1/b24-19+.
What are the key properties of (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate?
(E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate has a molecular weight of 528.56 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(pyrrolidin-3-ylmethylamino)-[3-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]cyclopenta-2,4-dien-1-ylidene]methanolate is sourced from PubChem (CID 140802691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).