N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

C30H30F2N6O — CID 89509259

IUPACN-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESC[C@H]1C[C@H]([C@H](N(C1)CC2=C(C=CC=C2F)F)C)NC(=O)C3=CC4=C(C=C3)NN=C4C5=CC6=CN(N=C6C=C5)C
InChIInChI=1S/C30H30F2N6O/c1-17-11-28(18(2)38(14-17)16-23-24(31)5-4-6-25(23)32)33-30(39)20-8-10-27-22(13-20)29(35-34-27)19-7-9-26-21(12-19)15-37(3)36-26/h4-10,12-13,15,17-18,28H,11,14,16H2,1-3H3,(H,33,39)(H,34,35)/t17-,18+,28+/m0/s1
InChIKeyVUOFBDIDBLZEPX-QLPUUCHCSA-N
MW528.60 g/mol
LogP5.30
Rot. Bonds5

About N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (PubChem CID 89509259) has the molecular formula C30H30F2N6O and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
PubChem CID89509259
Molecular FormulaC30H30F2N6O
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC NameN-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESC[C@H]1C[C@H]([C@H](N(C1)CC2=C(C=CC=C2F)F)C)NC(=O)C3=CC4=C(C=C3)NN=C4C5=CC6=CN(N=C6C=C5)C
InChIInChI=1S/C30H30F2N6O/c1-17-11-28(18(2)38(14-17)16-23-24(31)5-4-6-25(23)32)33-30(39)20-8-10-27-22(13-20)29(35-34-27)19-7-9-26-21(12-19)15-37(3)36-26/h4-10,12-13,15,17-18,28H,11,14,16H2,1-3H3,(H,33,39)(H,34,35)/t17-,18+,28+/m0/s1
InChIKeyVUOFBDIDBLZEPX-QLPUUCHCSA-N
XLogP5.30
TPSA78.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity855

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (CID 89509259) is N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is C[C@H]1C[C@H]([C@H](N(C1)CC2=C(C=CC=C2F)F)C)NC(=O)C3=CC4=C(C=C3)NN=C4C5=CC6=CN(N=C6C=C5)C.
What is the InChIKey of N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The InChIKey is VUOFBDIDBLZEPX-QLPUUCHCSA-N. The full InChI is InChI=1S/C30H30F2N6O/c1-17-11-28(18(2)38(14-17)16-23-24(31)5-4-6-25(23)32)33-30(39)20-8-10-27-22(13-20)29(35-34-27)19-7-9-26-21(12-19)15-37(3)36-26/h4-10,12-13,15,17-18,28H,11,14,16H2,1-3H3,(H,33,39)(H,34,35)/t17-,18+,28+/m0/s1.
What are the key properties of N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,5S)-1-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 89509259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).