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

C28H32F2N8O — CID 89450579

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN(C)CCNc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C28H32F2N8O/c1-37(2)12-9-32-25-6-4-22(17-33-25)34-27(39)26-23-14-20(3-5-24(23)35-36-26)21-13-19(15-31-16-21)18-38-10-7-28(29,30)8-11-38/h3-6,13-17H,7-12,18H2,1-2H3,(H,32,33)(H,34,39)(H,35,36)
InChIKeyCCUNJXKKCFYPCJ-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.48
Rot. Bonds9

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450579) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450579
Molecular FormulaC28H32F2N8O
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN(C)CCNc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C28H32F2N8O/c1-37(2)12-9-32-25-6-4-22(17-33-25)34-27(39)26-23-14-20(3-5-24(23)35-36-26)21-13-19(15-31-16-21)18-38-10-7-28(29,30)8-11-38/h3-6,13-17H,7-12,18H2,1-2H3,(H,32,33)(H,34,39)(H,35,36)
InChIKeyCCUNJXKKCFYPCJ-UHFFFAOYSA-N
XLogP4.48
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.48
H-Bond Donors ≤ 53
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-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450579) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide is CN(C)CCNc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is CCUNJXKKCFYPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-37(2)12-9-32-25-6-4-22(17-33-25)34-27(39)26-23-14-20(3-5-24(23)35-36-26)21-13-19(15-31-16-21)18-38-10-7-28(29,30)8-11-38/h3-6,13-17H,7-12,18H2,1-2H3,(H,32,33)(H,34,39)(H,35,36).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 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-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).