(4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid

C77H95Cl4F4N9O10 — CID 158915187

IUPAC(4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid
SMILESCCCC[C@H](C)C(=O)CCc1cccc(Cl)c1F.CCCC[C@H](C)C(=O)O.CCCC[C@H](N)C(=O)CCc1cccc(Cl)c1F.CCCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCc1cccc(Cl)c1F
InChIInChI=1S/C24H26ClFN4O3.C15H20ClFO.C14H19ClFNO.C10H9N3O3.C7H7ClFN.C7H14O2/c1-2-3-10-18(20(31)13-12-15-7-6-9-17(25)22(15)26)28-21(32)14-30-19-11-5-4-8-16(19)23(29-30)24(27)33;1-3-4-6-11(2)14(18)10-9-12-7-5-8-13(16)15(12)17;1-2-3-7-12(17)13(18)9-8-10-5-4-6-11(15)14(10)16;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-6-3-1-2-5(4-10)7(6)9;1-3-4-5-6(2)7(8)9/h4-9,11,18H,2-3,10,12-14H2,1H3,(H2,27,33)(H,28,32);5,7-8,11H,3-4,6,9-10H2,1-2H3;4-6,12H,2-3,7-9,17H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);1-3H,4,10H2;6H,3-5H2,1-2H3,(H,8,9)/t18-;11-;12-;;;6-/m000..0/s1
InChIKeyJHDIPRXXTBMLTR-SKYLWVPXSA-N
MW1524.46 g/mol
LogP16.16
Rot. Bonds33

About (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid

(4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid (PubChem CID 158915187) has the molecular formula C77H95Cl4F4N9O10 and a molecular weight of 1524.46 g/mol. Its IUPAC name is (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid
PubChem CID158915187
Molecular FormulaC77H95Cl4F4N9O10
Molecular Weight1524.46 g/mol
Exact Mass1521.59
IUPAC Name(4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid
SMILESCCCC[C@H](C)C(=O)CCc1cccc(Cl)c1F.CCCC[C@H](C)C(=O)O.CCCC[C@H](N)C(=O)CCc1cccc(Cl)c1F.CCCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCc1cccc(Cl)c1F
InChIInChI=1S/C24H26ClFN4O3.C15H20ClFO.C14H19ClFNO.C10H9N3O3.C7H7ClFN.C7H14O2/c1-2-3-10-18(20(31)13-12-15-7-6-9-17(25)22(15)26)28-21(32)14-30-19-11-5-4-8-16(19)23(29-30)24(27)33;1-3-4-6-11(2)14(18)10-9-12-7-5-8-13(16)15(12)17;1-2-3-7-12(17)13(18)9-8-10-5-4-6-11(15)14(10)16;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-6-3-1-2-5(4-10)7(6)9;1-3-4-5-6(2)7(8)9/h4-9,11,18H,2-3,10,12-14H2,1H3,(H2,27,33)(H,28,32);5,7-8,11H,3-4,6,9-10H2,1-2H3;4-6,12H,2-3,7-9,17H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);1-3H,4,10H2;6H,3-5H2,1-2H3,(H,8,9)/t18-;11-;12-;;;6-/m000..0/s1
InChIKeyJHDIPRXXTBMLTR-SKYLWVPXSA-N
XLogP16.16
TPSA328.77 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001524.46
LogP ≤ 516.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid with MolForge

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Related Compounds

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]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299559
3-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 129229223
2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid
CID 129229277
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(1-hydroxy-3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299561
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(1-hydroxybutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299750
Tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 130299751
2-[[2-(3-Carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
CID 130300201
2-[3-Carbamoyl-6-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclopropyl]-5-fluoroindazol-1-yl]acetic acid
CID 130325149
3-[[2-(3-Carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid
CID 134192182
3-[[2-(3-Carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid
CID 134192393

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid?
The IUPAC name of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid (CID 158915187) is (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid.
What is the SMILES notation for (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid?
The canonical SMILES for (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid is CCCC[C@H](C)C(=O)CCc1cccc(Cl)c1F.CCCC[C@H](C)C(=O)O.CCCC[C@H](N)C(=O)CCc1cccc(Cl)c1F.CCCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCc1cccc(Cl)c1F.
What is the InChIKey of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid?
The InChIKey is JHDIPRXXTBMLTR-SKYLWVPXSA-N. The full InChI is InChI=1S/C24H26ClFN4O3.C15H20ClFO.C14H19ClFNO.C10H9N3O3.C7H7ClFN.C7H14O2/c1-2-3-10-18(20(31)13-12-15-7-6-9-17(25)22(15)26)28-21(32)14-30-19-11-5-4-8-16(19)23(29-30)24(27)33;1-3-4-6-11(2)14(18)10-9-12-7-5-8-13(16)15(12)17;1-2-3-7-12(17)13(18)9-8-10-5-4-6-11(15)14(10)16;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-6-3-1-2-5(4-10)7(6)9;1-3-4-5-6(2)7(8)9/h4-9,11,18H,2-3,10,12-14H2,1H3,(H2,27,33)(H,28,32);5,7-8,11H,3-4,6,9-10H2,1-2H3;4-6,12H,2-3,7-9,17H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);1-3H,4,10H2;6H,3-5H2,1-2H3,(H,8,9)/t18-;11-;12-;;;6-/m000..0/s1.
What are the key properties of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid?
(4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid has a molecular weight of 1524.46 g/mol, XLogP of 16.16, 33 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-(3-chloro-2-fluorophenyl)octan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methyloctan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxooctan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;(2S)-2-methylhexanoic acid is sourced from PubChem (CID 158915187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).