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

C29H29F2N7O2 — CID 89451094

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C29H29F2N7O2/c30-29(31)7-11-37(12-8-29)18-19-13-21(16-32-15-19)20-3-5-24-23(14-20)26(36-35-24)27(39)34-22-4-6-25(33-17-22)28(40)38-9-1-2-10-38/h3-6,13-17H,1-2,7-12,18H2,(H,34,39)(H,35,36)
InChIKeyBJUVGPNREGVYCB-UHFFFAOYSA-N
MW545.59 g/mol
LogP4.74
Rot. Bonds6

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89451094) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89451094
Molecular FormulaC29H29F2N7O2
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C29H29F2N7O2/c30-29(31)7-11-37(12-8-29)18-19-13-21(16-32-15-19)20-3-5-24-23(14-20)26(36-35-24)27(39)34-22-4-6-25(33-17-22)28(40)38-9-1-2-10-38/h3-6,13-17H,1-2,7-12,18H2,(H,34,39)(H,35,36)
InChIKeyBJUVGPNREGVYCB-UHFFFAOYSA-N
XLogP4.74
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.74
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-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89451094) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCCC2)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-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is BJUVGPNREGVYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c30-29(31)7-11-37(12-8-29)18-19-13-21(16-32-15-19)20-3-5-24-23(14-20)26(36-35-24)27(39)34-22-4-6-25(33-17-22)28(40)38-9-1-2-10-38/h3-6,13-17H,1-2,7-12,18H2,(H,34,39)(H,35,36).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 4.74, 6 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-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).