N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C30H35FN6O2 — CID 143855639

IUPACN-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCn1nc(CNC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)cc1C1CCC1
InChIInChI=1S/C30H35FN6O2/c1-30(2,3)27(29(39)32-17-22-16-25(36(4)34-22)20-8-7-9-20)33-28(38)26-23-10-5-6-11-24(23)37(35-26)18-19-12-14-21(31)15-13-19/h5-6,10-16,20,27H,7-9,17-18H2,1-4H3,(H,32,39)(H,33,38)/t27-/m1/s1
InChIKeyHAVPPZZTKJBKTM-HHHXNRCGSA-N
MW530.65 g/mol
LogP4.69
Rot. Bonds8

About N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 143855639) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID143855639
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC NameN-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCn1nc(CNC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)cc1C1CCC1
InChIInChI=1S/C30H35FN6O2/c1-30(2,3)27(29(39)32-17-22-16-25(36(4)34-22)20-8-7-9-20)33-28(38)26-23-10-5-6-11-24(23)37(35-26)18-19-12-14-21(31)15-13-19/h5-6,10-16,20,27H,7-9,17-18H2,1-4H3,(H,32,39)(H,33,38)/t27-/m1/s1
InChIKeyHAVPPZZTKJBKTM-HHHXNRCGSA-N
XLogP4.69
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 143855639) is N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is Cn1nc(CNC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)cc1C1CCC1.
What is the InChIKey of N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is HAVPPZZTKJBKTM-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-30(2,3)27(29(39)32-17-22-16-25(36(4)34-22)20-8-7-9-20)33-28(38)26-23-10-5-6-11-24(23)37(35-26)18-19-12-14-21(31)15-13-19/h5-6,10-16,20,27H,7-9,17-18H2,1-4H3,(H,32,39)(H,33,38)/t27-/m1/s1.
What are the key properties of N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-cyclobutyl-1-methylpyrazol-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 143855639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).