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

C30H27F2N7O3 — CID 122630493

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)ccn1
InChIInChI=1S/C30H27F2N7O3/c1-41-27-14-23(6-9-34-27)42-26-5-3-22(17-35-26)36-29(40)28-24-13-20(2-4-25(24)37-38-28)21-12-19(15-33-16-21)18-39-10-7-30(31,32)8-11-39/h2-6,9,12-17H,7-8,10-11,18H2,1H3,(H,36,40)(H,37,38)
InChIKeyKBVIBXJAHYFRKL-UHFFFAOYSA-N
MW571.59 g/mol
LogP5.70
Rot. Bonds8

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 122630493) has the molecular formula C30H27F2N7O3 and a molecular weight of 571.59 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID122630493
Molecular FormulaC30H27F2N7O3
Molecular Weight571.59 g/mol
Exact Mass571.21
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)ccn1
InChIInChI=1S/C30H27F2N7O3/c1-41-27-14-23(6-9-34-27)42-26-5-3-22(17-35-26)36-29(40)28-24-13-20(2-4-25(24)37-38-28)21-12-19(15-33-16-21)18-39-10-7-30(31,32)8-11-39/h2-6,9,12-17H,7-8,10-11,18H2,1H3,(H,36,40)(H,37,38)
InChIKeyKBVIBXJAHYFRKL-UHFFFAOYSA-N
XLogP5.70
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 122630493) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-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-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide is COc1cc(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)ccn1.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is KBVIBXJAHYFRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O3/c1-41-27-14-23(6-9-34-27)42-26-5-3-22(17-35-26)36-29(40)28-24-13-20(2-4-25(24)37-38-28)21-12-19(15-33-16-21)18-39-10-7-30(31,32)8-11-39/h2-6,9,12-17H,7-8,10-11,18H2,1H3,(H,36,40)(H,37,38).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(2-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxy-4-pyridinyl)oxy]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 122630493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).