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

C30H33F2N7O — CID 89450383

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C30H33F2N7O/c31-30(32)8-12-39(13-9-30)19-21-14-23(17-33-16-21)22-4-7-27-26(15-22)28(37-36-27)29(40)35-24-5-6-25(34-18-24)20-38-10-2-1-3-11-38/h4-7,14-18H,1-3,8-13,19-20H2,(H,35,40)(H,36,37)
InChIKeyMCUNUUQTAGMYKX-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.49
Rot. Bonds7

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450383) has the molecular formula C30H33F2N7O and a molecular weight of 545.64 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450383
Molecular FormulaC30H33F2N7O
Molecular Weight545.64 g/mol
Exact Mass545.27
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C30H33F2N7O/c31-30(32)8-12-39(13-9-30)19-21-14-23(17-33-16-21)22-4-7-27-26(15-22)28(37-36-27)29(40)35-24-5-6-25(34-18-24)20-38-10-2-1-3-11-38/h4-7,14-18H,1-3,8-13,19-20H2,(H,35,40)(H,36,37)
InChIKeyMCUNUUQTAGMYKX-UHFFFAOYSA-N
XLogP5.49
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450383) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(CN2CCCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is MCUNUUQTAGMYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O/c31-30(32)8-12-39(13-9-30)19-21-14-23(17-33-16-21)22-4-7-27-26(15-22)28(37-36-27)29(40)35-24-5-6-25(34-18-24)20-38-10-2-1-3-11-38/h4-7,14-18H,1-3,8-13,19-20H2,(H,35,40)(H,36,37).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).