1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C26H24Cl2F4N4O2 — CID 176996840

IUPAC1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ccc3c(C(F)(F)F)n(C4CCOCC4)nc3c2)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C26H24Cl2F4N4O2/c1-2-21(37)35-10-9-25(14-35,22-19(29)6-5-18(27)23(22)28)33-15-3-4-17-20(13-15)34-36(24(17)26(30,31)32)16-7-11-38-12-8-16/h2-6,13,16,33H,1,7-12,14H2
InChIKeyQBYSKYKVLQKJPQ-UHFFFAOYSA-N
MW571.40 g/mol
LogP6.58
Rot. Bonds5

About 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176996840) has the molecular formula C26H24Cl2F4N4O2 and a molecular weight of 571.40 g/mol. Its IUPAC name is 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID176996840
Molecular FormulaC26H24Cl2F4N4O2
Molecular Weight571.40 g/mol
Exact Mass570.12
IUPAC Name1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ccc3c(C(F)(F)F)n(C4CCOCC4)nc3c2)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C26H24Cl2F4N4O2/c1-2-21(37)35-10-9-25(14-35,22-19(29)6-5-18(27)23(22)28)33-15-3-4-17-20(13-15)34-36(24(17)26(30,31)32)16-7-11-38-12-8-16/h2-6,13,16,33H,1,7-12,14H2
InChIKeyQBYSKYKVLQKJPQ-UHFFFAOYSA-N
XLogP6.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.40
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
CID 176997323
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
CID 176997286
N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
CID 176996835
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
CID 176997289
[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium
CID 176996975
1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567795
tert-butyl 3-[3-amino-5-fluoro-4-[C-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbonimidoyl]anilino]-3-(2,3-dichloro-6-fluorophenyl)pyrrolidine-1-carboxylate
CID 176996799
6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176997319
1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568306
2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
CID 177346361
1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568432
1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one
CID 167487922

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 176996840) is 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ccc3c(C(F)(F)F)n(C4CCOCC4)nc3c2)(c2c(F)ccc(Cl)c2Cl)C1.
What is the InChIKey of 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QBYSKYKVLQKJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F4N4O2/c1-2-21(37)35-10-9-25(14-35,22-19(29)6-5-18(27)23(22)28)33-15-3-4-17-20(13-15)34-36(24(17)26(30,31)32)16-7-11-38-12-8-16/h2-6,13,16,33H,1,7-12,14H2.
What are the key properties of 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 571.40 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176996840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).