butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate

C34H35F4N7O4 — CID 168891005

IUPACbutyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate
SMILESCCCCOC(=O)NC1CN(c2nc(/C=C3\COc4c(cc(Cn5ccnc5C)cc4-c4cn(CC)nc4C(F)(F)F)C3=O)ccc2F)C1
InChIInChI=1S/C34H35F4N7O4/c1-4-6-11-48-33(47)41-24-16-44(17-24)32-28(35)8-7-23(40-32)14-22-19-49-30-25(27-18-45(5-2)42-31(27)34(36,37)38)12-21(13-26(30)29(22)46)15-43-10-9-39-20(43)3/h7-10,12-14,18,24H,4-6,11,15-17,19H2,1-3H3,(H,41,47)/b22-14+
InChIKeyKVUUZLYYCZLRSI-HYARGMPZSA-N
MW681.69 g/mol
LogP6.05
Rot. Bonds10

About butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate

butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate (PubChem CID 168891005) has the molecular formula C34H35F4N7O4 and a molecular weight of 681.69 g/mol. Its IUPAC name is butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate
PubChem CID168891005
Molecular FormulaC34H35F4N7O4
Molecular Weight681.69 g/mol
Exact Mass681.27
IUPAC Namebutyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate
SMILESCCCCOC(=O)NC1CN(c2nc(/C=C3\COc4c(cc(Cn5ccnc5C)cc4-c4cn(CC)nc4C(F)(F)F)C3=O)ccc2F)C1
InChIInChI=1S/C34H35F4N7O4/c1-4-6-11-48-33(47)41-24-16-44(17-24)32-28(35)8-7-23(40-32)14-22-19-49-30-25(27-18-45(5-2)42-31(27)34(36,37)38)12-21(13-26(30)29(22)46)15-43-10-9-39-20(43)3/h7-10,12-14,18,24H,4-6,11,15-17,19H2,1-3H3,(H,41,47)/b22-14+
InChIKeyKVUUZLYYCZLRSI-HYARGMPZSA-N
XLogP6.05
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate 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

(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one
CID 168890909
butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate
CID 168890817
(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
CID 168890845
4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382361
tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
CID 172579246
tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 168890926
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 168890986
2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382297
tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
CID 172579252
6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
CID 166118840
2-(8-methoxy-3-methylquinolin-5-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314534

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate?
The IUPAC name of butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate (CID 168891005) is butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate.
What is the SMILES notation for butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate?
The canonical SMILES for butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate is CCCCOC(=O)NC1CN(c2nc(/C=C3\COc4c(cc(Cn5ccnc5C)cc4-c4cn(CC)nc4C(F)(F)F)C3=O)ccc2F)C1.
What is the InChIKey of butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate?
The InChIKey is KVUUZLYYCZLRSI-HYARGMPZSA-N. The full InChI is InChI=1S/C34H35F4N7O4/c1-4-6-11-48-33(47)41-24-16-44(17-24)32-28(35)8-7-23(40-32)14-22-19-49-30-25(27-18-45(5-2)42-31(27)34(36,37)38)12-21(13-26(30)29(22)46)15-43-10-9-39-20(43)3/h7-10,12-14,18,24H,4-6,11,15-17,19H2,1-3H3,(H,41,47)/b22-14+.
What are the key properties of butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate?
butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate has a molecular weight of 681.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 168891005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).