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

C30H33F2N7O2 — CID 118381634

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCC(Oc2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)ccn2)CC1
InChIInChI=1S/C30H33F2N7O2/c1-38-10-5-24(6-11-38)41-27-16-23(4-9-34-27)35-29(40)28-25-15-21(2-3-26(25)36-37-28)22-14-20(17-33-18-22)19-39-12-7-30(31,32)8-13-39/h2-4,9,14-18,24H,5-8,10-13,19H2,1H3,(H,36,37)(H,34,35,40)
InChIKeyUMNCXPAWXOWMOW-UHFFFAOYSA-N
MW561.64 g/mol
LogP4.98
Rot. Bonds7

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381634) 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-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381634
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCC(Oc2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)ccn2)CC1
InChIInChI=1S/C30H33F2N7O2/c1-38-10-5-24(6-11-38)41-27-16-23(4-9-34-27)35-29(40)28-25-15-21(2-3-26(25)36-37-28)22-14-20(17-33-18-22)19-39-12-7-30(31,32)8-13-39/h2-4,9,14-18,24H,5-8,10-13,19H2,1H3,(H,36,37)(H,34,35,40)
InChIKeyUMNCXPAWXOWMOW-UHFFFAOYSA-N
XLogP4.98
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.98
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-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide (CID 118381634) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide is CN1CCC(Oc2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)ccn2)CC1.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is UMNCXPAWXOWMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-38-10-5-24(6-11-38)41-27-16-23(4-9-34-27)35-29(40)28-25-15-21(2-3-26(25)36-37-28)22-14-20(17-33-18-22)19-39-12-7-30(31,32)8-13-39/h2-4,9,14-18,24H,5-8,10-13,19H2,1H3,(H,36,37)(H,34,35,40).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 4.98, 7 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-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).