1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C23H25ClFN5O4 — CID 130299746

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C23H25ClFN5O4/c1-2-15(13-31)29(11-19(32)27-10-14-6-5-8-17(24)21(14)25)20(33)12-30-18-9-4-3-7-16(18)22(28-30)23(26)34/h3-9,15,31H,2,10-13H2,1H3,(H2,26,34)(H,27,32)/t15-/m1/s1
InChIKeyKTZJOKAMFNYCAW-OAHLLOKOSA-N
MW489.94 g/mol
LogP1.84
Rot. Bonds10

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299746) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299746
Molecular FormulaC23H25ClFN5O4
Molecular Weight489.94 g/mol
Exact Mass489.16
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C23H25ClFN5O4/c1-2-15(13-31)29(11-19(32)27-10-14-6-5-8-17(24)21(14)25)20(33)12-30-18-9-4-3-7-16(18)22(28-30)23(26)34/h3-9,15,31H,2,10-13H2,1H3,(H2,26,34)(H,27,32)/t15-/m1/s1
InChIKeyKTZJOKAMFNYCAW-OAHLLOKOSA-N
XLogP1.84
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 51.84
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
AB-Chminaca
CID 44206133
Amb-fubinaca
CID 119026173
MDMB-Fubinaca
CID 119025665
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
App-butinaca
CID 154735174
5-Fluoro-AB-PINACA
CID 91936927
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 70969900
Amb-fubinaca, (+-)-
CID 119058044
Emb-fubinaca
CID 125181443
5F-Emb-pinaca
CID 125181449

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299746) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is CC[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KTZJOKAMFNYCAW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c1-2-15(13-31)29(11-19(32)27-10-14-6-5-8-17(24)21(14)25)20(33)12-30-18-9-4-3-7-16(18)22(28-30)23(26)34/h3-9,15,31H,2,10-13H2,1H3,(H2,26,34)(H,27,32)/t15-/m1/s1.
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).