ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate

C27H26ClF3N4O3 — CID 90780425

IUPACethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c(C(F)(F)F)nc3cnccc32)cc1)/N=C1\C(Cl)C(=O)C12CCCCC2
InChIInChI=1S/C27H26ClF3N4O3/c1-2-38-24(37)18(33-22-21(28)23(36)26(22)11-4-3-5-12-26)14-16-6-8-17(9-7-16)35-20-10-13-32-15-19(20)34-25(35)27(29,30)31/h6-10,13,15,18,21H,2-5,11-12,14H2,1H3/b33-22+/t18-,21?/m0/s1
InChIKeyBKVNCXRVROHEOQ-HWIGYESSSA-N
MW546.98 g/mol
LogP5.50
Rot. Bonds6

About ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate

ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate (PubChem CID 90780425) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate
PubChem CID90780425
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC Nameethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c(C(F)(F)F)nc3cnccc32)cc1)/N=C1\C(Cl)C(=O)C12CCCCC2
InChIInChI=1S/C27H26ClF3N4O3/c1-2-38-24(37)18(33-22-21(28)23(36)26(22)11-4-3-5-12-26)14-16-6-8-17(9-7-16)35-20-10-13-32-15-19(20)34-25(35)27(29,30)31/h6-10,13,15,18,21H,2-5,11-12,14H2,1H3/b33-22+/t18-,21?/m0/s1
InChIKeyBKVNCXRVROHEOQ-HWIGYESSSA-N
XLogP5.50
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate 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 ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate (CID 90780425) is ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(-n2c(C(F)(F)F)nc3cnccc32)cc1)/N=C1\C(Cl)C(=O)C12CCCCC2.
What is the InChIKey of ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate?
The InChIKey is BKVNCXRVROHEOQ-HWIGYESSSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-2-38-24(37)18(33-22-21(28)23(36)26(22)11-4-3-5-12-26)14-16-6-8-17(9-7-16)35-20-10-13-32-15-19(20)34-25(35)27(29,30)31/h6-10,13,15,18,21H,2-5,11-12,14H2,1H3/b33-22+/t18-,21?/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate?
ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate has a molecular weight of 546.98 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[2-(trifluoromethyl)imidazo[4,5-c]pyridin-1-yl]phenyl]propanoate is sourced from PubChem (CID 90780425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).