1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal

C64H78Cl3F3N10O9 — CID 157150163

IUPAC1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal
SMILESCC(C)CC=O.CC(C)CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.CC(C)CCNCC(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCC(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C24H27ClFN5O3.C15H21ClFNO.C10H11ClFNO.C10H9N3O3.C5H10O/c1-15(2)10-11-30(13-20(32)28-12-16-6-5-8-18(25)22(16)26)21(33)14-31-19-9-4-3-7-17(19)23(29-31)24(27)34;1-11(2)8-9-18-10-13(19)7-6-12-4-3-5-14(16)15(12)17;11-9-3-1-2-7(10(9)12)4-5-8(14)6-13;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;1-5(2)3-4-6/h3-9,15H,10-14H2,1-2H3,(H2,27,34)(H,28,32);3-5,11,18H,6-10H2,1-2H3;1-3H,4-6,13H2;1-4H,5H2,(H2,11,16)(H,14,15);4-5H,3H2,1-2H3
InChIKeyALDXHKYSAAVDJJ-UHFFFAOYSA-N
MW1294.74 g/mol
LogP10.13
Rot. Bonds27

About 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal

1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal (PubChem CID 157150163) has the molecular formula C64H78Cl3F3N10O9 and a molecular weight of 1294.74 g/mol. Its IUPAC name is 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal.

Molecular Properties

Compound Name1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal
PubChem CID157150163
Molecular FormulaC64H78Cl3F3N10O9
Molecular Weight1294.74 g/mol
Exact Mass1292.50
IUPAC Name1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal
SMILESCC(C)CC=O.CC(C)CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.CC(C)CCNCC(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCC(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C24H27ClFN5O3.C15H21ClFNO.C10H11ClFNO.C10H9N3O3.C5H10O/c1-15(2)10-11-30(13-20(32)28-12-16-6-5-8-18(25)22(16)26)21(33)14-31-19-9-4-3-7-17(19)23(29-31)24(27)34;1-11(2)8-9-18-10-13(19)7-6-12-4-3-5-14(16)15(12)17;11-9-3-1-2-7(10(9)12)4-5-8(14)6-13;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;1-5(2)3-4-6/h3-9,15H,10-14H2,1-2H3,(H2,27,34)(H,28,32);3-5,11,18H,6-10H2,1-2H3;1-3H,4-6,13H2;1-4H,5H2,(H2,11,16)(H,14,15);4-5H,3H2,1-2H3
InChIKeyALDXHKYSAAVDJJ-UHFFFAOYSA-N
XLogP10.13
TPSA297.79 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001294.74
LogP ≤ 510.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal with MolForge

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Related Compounds

1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299874
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299770
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 71009377
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796758
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299595
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299692
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3R)-oxolan-3-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299743
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299745
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299746
tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 130299749
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299824
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299853

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal?
The IUPAC name of 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal (CID 157150163) is 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal.
What is the SMILES notation for 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal?
The canonical SMILES for 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal is CC(C)CC=O.CC(C)CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.CC(C)CCNCC(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCC(=O)CCc1cccc(Cl)c1F.
What is the InChIKey of 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal?
The InChIKey is ALDXHKYSAAVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3.C15H21ClFNO.C10H11ClFNO.C10H9N3O3.C5H10O/c1-15(2)10-11-30(13-20(32)28-12-16-6-5-8-18(25)22(16)26)21(33)14-31-19-9-4-3-7-17(19)23(29-31)24(27)34;1-11(2)8-9-18-10-13(19)7-6-12-4-3-5-14(16)15(12)17;11-9-3-1-2-7(10(9)12)4-5-8(14)6-13;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;1-5(2)3-4-6/h3-9,15H,10-14H2,1-2H3,(H2,27,34)(H,28,32);3-5,11,18H,6-10H2,1-2H3;1-3H,4-6,13H2;1-4H,5H2,(H2,11,16)(H,14,15);4-5H,3H2,1-2H3.
What are the key properties of 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal?
1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal has a molecular weight of 1294.74 g/mol, XLogP of 10.13, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]indazole-3-carboxamide;4-(3-chloro-2-fluorophenyl)-1-(3-methylbutylamino)butan-2-one;3-methylbutanal is sourced from PubChem (CID 157150163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).