[(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone

C26H37F3N6O — CID 145014473

IUPAC[(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
SMILESC/C=C(C)\C(=N/C(C)=C/C(=N\C)[C@@H]1CCCCN1C(=O)c1ccnn1CC(F)(F)F)N1CC[C@H](C)C1
InChIInChI=1S/C26H37F3N6O/c1-6-19(3)24(33-14-11-18(2)16-33)32-20(4)15-21(30-5)22-9-7-8-13-34(22)25(36)23-10-12-31-35(23)17-26(27,28)29/h6,10,12,15,18,22H,7-9,11,13-14,16-17H2,1-5H3/b19-6-,20-15+,30-21+,32-24+/t18-,22-/m0/s1
InChIKeyBDQRKKTZYQRJPB-ZCMOHMLRSA-N
MW506.62 g/mol
LogP5.12
Rot. Bonds6

About [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone

[(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone (PubChem CID 145014473) has the molecular formula C26H37F3N6O and a molecular weight of 506.62 g/mol. Its IUPAC name is [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
PubChem CID145014473
Molecular FormulaC26H37F3N6O
Molecular Weight506.62 g/mol
Exact Mass506.30
IUPAC Name[(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
SMILESC/C=C(C)\C(=N/C(C)=C/C(=N\C)[C@@H]1CCCCN1C(=O)c1ccnn1CC(F)(F)F)N1CC[C@H](C)C1
InChIInChI=1S/C26H37F3N6O/c1-6-19(3)24(33-14-11-18(2)16-33)32-20(4)15-21(30-5)22-9-7-8-13-34(22)25(36)23-10-12-31-35(23)17-26(27,28)29/h6,10,12,15,18,22H,7-9,11,13-14,16-17H2,1-5H3/b19-6-,20-15+,30-21+,32-24+/t18-,22-/m0/s1
InChIKeyBDQRKKTZYQRJPB-ZCMOHMLRSA-N
XLogP5.12
TPSA66.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone 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 [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone (CID 145014473) is [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone is C/C=C(C)\C(=N/C(C)=C/C(=N\C)[C@@H]1CCCCN1C(=O)c1ccnn1CC(F)(F)F)N1CC[C@H](C)C1.
What is the InChIKey of [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
The InChIKey is BDQRKKTZYQRJPB-ZCMOHMLRSA-N. The full InChI is InChI=1S/C26H37F3N6O/c1-6-19(3)24(33-14-11-18(2)16-33)32-20(4)15-21(30-5)22-9-7-8-13-34(22)25(36)23-10-12-31-35(23)17-26(27,28)29/h6,10,12,15,18,22H,7-9,11,13-14,16-17H2,1-5H3/b19-6-,20-15+,30-21+,32-24+/t18-,22-/m0/s1.
What are the key properties of [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
[(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone has a molecular weight of 506.62 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 145014473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).