(4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde

C78H100Cl4F7N9O11 — CID 158478875

IUPAC(4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CCC[C@H](C)C(=O)CCc1cccc(Cl)c1F.CCC[C@H](C)C(=O)O.CCC[C@H](N)C(=O)CCc1cccc(Cl)c1F.CCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCc1cccc(Cl)c1F.O=CC(F)(F)F
InChIInChI=1S/C23H24ClFN4O3.C14H18ClFO.C13H17ClFNO.C10H9N3O3.C7H7ClFN.C6H12O2.C2HF3O.3CH4/c1-2-6-17(19(30)12-11-14-7-5-9-16(24)21(14)25)27-20(31)13-29-18-10-4-3-8-15(18)22(28-29)23(26)32;1-3-5-10(2)13(17)9-8-11-6-4-7-12(15)14(11)16;1-2-4-11(16)12(17)8-7-9-5-3-6-10(14)13(9)15;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(2)6(7)8;3-2(4,5)1-6;;;/h3-5,7-10,17H,2,6,11-13H2,1H3,(H2,26,32)(H,27,31);4,6-7,10H,3,5,8-9H2,1-2H3;3,5-6,11H,2,4,7-8,16H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);1-3H,4,10H2;5H,3-4H2,1-2H3,(H,7,8);1H;3*1H4/t17-;10-;11-;;;5-;;;;/m000..0..../s1
InChIKeyHHGUICJMLZVQOF-AAGUOXDCSA-N
MW1614.51 g/mol
LogP17.26
Rot. Bonds29

About (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde

(4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158478875) has the molecular formula C78H100Cl4F7N9O11 and a molecular weight of 1614.51 g/mol. Its IUPAC name is (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158478875
Molecular FormulaC78H100Cl4F7N9O11
Molecular Weight1614.51 g/mol
Exact Mass1611.62
IUPAC Name(4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CCC[C@H](C)C(=O)CCc1cccc(Cl)c1F.CCC[C@H](C)C(=O)O.CCC[C@H](N)C(=O)CCc1cccc(Cl)c1F.CCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCc1cccc(Cl)c1F.O=CC(F)(F)F
InChIInChI=1S/C23H24ClFN4O3.C14H18ClFO.C13H17ClFNO.C10H9N3O3.C7H7ClFN.C6H12O2.C2HF3O.3CH4/c1-2-6-17(19(30)12-11-14-7-5-9-16(24)21(14)25)27-20(31)13-29-18-10-4-3-8-15(18)22(28-29)23(26)32;1-3-5-10(2)13(17)9-8-11-6-4-7-12(15)14(11)16;1-2-4-11(16)12(17)8-7-9-5-3-6-10(14)13(9)15;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(2)6(7)8;3-2(4,5)1-6;;;/h3-5,7-10,17H,2,6,11-13H2,1H3,(H2,26,32)(H,27,31);4,6-7,10H,3,5,8-9H2,1-2H3;3,5-6,11H,2,4,7-8,16H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);1-3H,4,10H2;5H,3-4H2,1-2H3,(H,7,8);1H;3*1H4/t17-;10-;11-;;;5-;;;;/m000..0..../s1
InChIKeyHHGUICJMLZVQOF-AAGUOXDCSA-N
XLogP17.26
TPSA345.84 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.51
LogP ≤ 517.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde 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
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
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
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide
CID 130324935
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(2-hydroxycyclopentyl)acetamide
CID 130325011
3-[[2-(3-Carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-4,4,4-trifluorobutanoic acid
CID 134192182
5-[3-[[[2-[[2-[3-[Amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 138636228
1-[2-[Butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide
CID 138636278
N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide
CID 138636297
2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid
CID 138636298
2-[3-[[4-Chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid
CID 138636320

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde (CID 158478875) is (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde is C.C.C.CCC[C@H](C)C(=O)CCc1cccc(Cl)c1F.CCC[C@H](C)C(=O)O.CCC[C@H](N)C(=O)CCc1cccc(Cl)c1F.CCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)CCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)O)c2ccccc12.NCc1cccc(Cl)c1F.O=CC(F)(F)F.
What is the InChIKey of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is HHGUICJMLZVQOF-AAGUOXDCSA-N. The full InChI is InChI=1S/C23H24ClFN4O3.C14H18ClFO.C13H17ClFNO.C10H9N3O3.C7H7ClFN.C6H12O2.C2HF3O.3CH4/c1-2-6-17(19(30)12-11-14-7-5-9-16(24)21(14)25)27-20(31)13-29-18-10-4-3-8-15(18)22(28-29)23(26)32;1-3-5-10(2)13(17)9-8-11-6-4-7-12(15)14(11)16;1-2-4-11(16)12(17)8-7-9-5-3-6-10(14)13(9)15;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(2)6(7)8;3-2(4,5)1-6;;;/h3-5,7-10,17H,2,6,11-13H2,1H3,(H2,26,32)(H,27,31);4,6-7,10H,3,5,8-9H2,1-2H3;3,5-6,11H,2,4,7-8,16H2,1H3;1-4H,5H2,(H2,11,16)(H,14,15);1-3H,4,10H2;5H,3-4H2,1-2H3,(H,7,8);1H;3*1H4/t17-;10-;11-;;;5-;;;;/m000..0..../s1.
What are the key properties of (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde?
(4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1614.51 g/mol, XLogP of 17.26, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-(3-chloro-2-fluorophenyl)heptan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;(3-chloro-2-fluorophenyl)methanamine;(4S)-1-(3-chloro-2-fluorophenyl)-4-methylheptan-3-one;1-[2-[[(4S)-1-(3-chloro-2-fluorophenyl)-3-oxoheptan-4-yl]amino]-2-oxoethyl]indazole-3-carboxamide;methane;(2S)-2-methylpentanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158478875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).