N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C29H28FN7O3 — CID 58124389

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1nc(-c2ccccn2)no1
InChIInChI=1S/C29H28FN7O3/c1-29(2,3)25(28(39)32-16-23-33-26(36-40-23)21-9-6-7-15-31-21)34-27(38)24-20-8-4-5-10-22(20)37(35-24)17-18-11-13-19(30)14-12-18/h4-15,25H,16-17H2,1-3H3,(H,32,39)(H,34,38)/t25-/m1/s1
InChIKeyKXMJVEXDRYLRIB-RUZDIDTESA-N
MW541.59 g/mol
LogP4.13
Rot. Bonds8

About N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 58124389) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID58124389
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1nc(-c2ccccn2)no1
InChIInChI=1S/C29H28FN7O3/c1-29(2,3)25(28(39)32-16-23-33-26(36-40-23)21-9-6-7-15-31-21)34-27(38)24-20-8-4-5-10-22(20)37(35-24)17-18-11-13-19(30)14-12-18/h4-15,25H,16-17H2,1-3H3,(H,32,39)(H,34,38)/t25-/m1/s1
InChIKeyKXMJVEXDRYLRIB-RUZDIDTESA-N
XLogP4.13
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide with MolForge

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Related Compounds

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1-methyl-3-(trifluoromethyl)-N-[(1S)-1-{3-[2-(trifluoromethyl)pyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl]-1H-pyrazole-5-carboxamide
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Syk-IN-4
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(13R)-N-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130338820
5-[[4-[4-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide
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CID 162667024
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N-[(1S)-1-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
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CID 155271993
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CID 155272188

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 58124389) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1nc(-c2ccccn2)no1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is KXMJVEXDRYLRIB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-29(2,3)25(28(39)32-16-23-33-26(36-40-23)21-9-6-7-15-31-21)34-27(38)24-20-8-4-5-10-22(20)37(35-24)17-18-11-13-19(30)14-12-18/h4-15,25H,16-17H2,1-3H3,(H,32,39)(H,34,38)/t25-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 58124389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).