(1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide

C20H24F3N5O — CID 90316435

IUPAC(1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide
SMILESC=C/C(=N\CCCC(F)(F)F)NC(=O)[C@@H]1C=CC(/C(N)=C2/NC=CC=C2N)=CC1
InChIInChI=1S/C20H24F3N5O/c1-2-16(26-12-4-10-20(21,22)23)28-19(29)14-8-6-13(7-9-14)17(25)18-15(24)5-3-11-27-18/h2-3,5-8,11,14,27H,1,4,9-10,12,24-25H2,(H,26,28,29)/b18-17-/t14-/m1/s1
InChIKeyXSGOUMNIOYIMGV-MGPWXQLLSA-N
MW407.44 g/mol
LogP2.66
Rot. Bonds6

About (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide

(1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 90316435) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name(1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID90316435
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide
SMILESC=C/C(=N\CCCC(F)(F)F)NC(=O)[C@@H]1C=CC(/C(N)=C2/NC=CC=C2N)=CC1
InChIInChI=1S/C20H24F3N5O/c1-2-16(26-12-4-10-20(21,22)23)28-19(29)14-8-6-13(7-9-14)17(25)18-15(24)5-3-11-27-18/h2-3,5-8,11,14,27H,1,4,9-10,12,24-25H2,(H,26,28,29)/b18-17-/t14-/m1/s1
InChIKeyXSGOUMNIOYIMGV-MGPWXQLLSA-N
XLogP2.66
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 90316432
CID 90316432

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide (CID 90316435) is (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide is C=C/C(=N\CCCC(F)(F)F)NC(=O)[C@@H]1C=CC(/C(N)=C2/NC=CC=C2N)=CC1.
What is the InChIKey of (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XSGOUMNIOYIMGV-MGPWXQLLSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-2-16(26-12-4-10-20(21,22)23)28-19(29)14-8-6-13(7-9-14)17(25)18-15(24)5-3-11-27-18/h2-3,5-8,11,14,27H,1,4,9-10,12,24-25H2,(H,26,28,29)/b18-17-/t14-/m1/s1.
What are the key properties of (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide?
(1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 90316435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).