1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C22H23ClFN5O3S — CID 130299975

IUPAC1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCSCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C22H23ClFN5O3S/c1-33-10-9-16(22(32)26-11-13-5-4-7-15(23)19(13)24)27-18(30)12-29-17-8-3-2-6-14(17)20(28-29)21(25)31/h2-8,16H,9-12H2,1H3,(H2,25,31)(H,26,32)(H,27,30)/t16-/m0/s1
InChIKeyDOGXLWIMFURZNM-INIZCTEOSA-N
MW491.98 g/mol
LogP2.48
Rot. Bonds10

About 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299975) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299975
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC Name1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCSCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C22H23ClFN5O3S/c1-33-10-9-16(22(32)26-11-13-5-4-7-15(23)19(13)24)27-18(30)12-29-17-8-3-2-6-14(17)20(28-29)21(25)31/h2-8,16H,9-12H2,1H3,(H2,25,31)(H,26,32)(H,27,30)/t16-/m0/s1
InChIKeyDOGXLWIMFURZNM-INIZCTEOSA-N
XLogP2.48
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
AB-Chminaca
CID 44206133
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
App-butinaca
CID 154735174
N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86280478
Adb-chminaca
CID 68894304
5-Fluoro-AB-PINACA
CID 91936927
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 70969900

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299975) is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is CSCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is DOGXLWIMFURZNM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c1-33-10-9-16(22(32)26-11-13-5-4-7-15(23)19(13)24)27-18(30)12-29-17-8-3-2-6-14(17)20(28-29)21(25)31/h2-8,16H,9-12H2,1H3,(H2,25,31)(H,26,32)(H,27,30)/t16-/m0/s1.
What are the key properties of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).