5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

C30H33F2N7O2 — CID 118382468

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)CC(C)O1
InChIInChI=1S/C30H33F2N7O2/c1-19-16-39(17-20(2)41-19)27-6-4-24(15-34-27)35-29(40)28-25-12-22(3-5-26(25)36-37-28)23-11-21(13-33-14-23)18-38-9-7-30(31,32)8-10-38/h3-6,11-15,19-20H,7-10,16-18H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyDZCGDWWIAYJXAY-UHFFFAOYSA-N
MW561.64 g/mol
LogP5.12
Rot. Bonds6

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118382468) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118382468
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)CC(C)O1
InChIInChI=1S/C30H33F2N7O2/c1-19-16-39(17-20(2)41-19)27-6-4-24(15-34-27)35-29(40)28-25-12-22(3-5-26(25)36-37-28)23-11-21(13-33-14-23)18-38-9-7-30(31,32)8-10-38/h3-6,11-15,19-20H,7-10,16-18H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyDZCGDWWIAYJXAY-UHFFFAOYSA-N
XLogP5.12
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118382468) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is CC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)CC(C)O1.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is DZCGDWWIAYJXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-19-16-39(17-20(2)41-19)27-6-4-24(15-34-27)35-29(40)28-25-12-22(3-5-26(25)36-37-28)23-11-21(13-33-14-23)18-38-9-7-30(31,32)8-10-38/h3-6,11-15,19-20H,7-10,16-18H2,1-2H3,(H,35,40)(H,36,37).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118382468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).