1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide

C31H32F2N8O — CID 139462854

IUPAC1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide
SMILESCCN(CC)C(=O)C1CCC(c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CN1Cc1c(F)cccc1F
InChIInChI=1S/C31H32F2N8O/c1-3-39(4-2)31(42)29-11-8-21(17-40(29)18-24-25(32)6-5-7-26(24)33)28-19-41(38-36-28)22-9-10-27-23(16-22)30(37-35-27)20-12-14-34-15-13-20/h5-7,9-10,12-16,19,21,29H,3-4,8,11,17-18H2,1-2H3,(H,35,37)
InChIKeyBFZOMSWAERBYGL-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.10
Rot. Bonds8

About 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide

1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide (PubChem CID 139462854) has the molecular formula C31H32F2N8O and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide
PubChem CID139462854
Molecular FormulaC31H32F2N8O
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide
SMILESCCN(CC)C(=O)C1CCC(c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CN1Cc1c(F)cccc1F
InChIInChI=1S/C31H32F2N8O/c1-3-39(4-2)31(42)29-11-8-21(17-40(29)18-24-25(32)6-5-7-26(24)33)28-19-41(38-36-28)22-9-10-27-23(16-22)30(37-35-27)20-12-14-34-15-13-20/h5-7,9-10,12-16,19,21,29H,3-4,8,11,17-18H2,1-2H3,(H,35,37)
InChIKeyBFZOMSWAERBYGL-UHFFFAOYSA-N
XLogP5.10
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide (CID 139462854) is 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide is CCN(CC)C(=O)C1CCC(c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CN1Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide?
The InChIKey is BFZOMSWAERBYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O/c1-3-39(4-2)31(42)29-11-8-21(17-40(29)18-24-25(32)6-5-7-26(24)33)28-19-41(38-36-28)22-9-10-27-23(16-22)30(37-35-27)20-12-14-34-15-13-20/h5-7,9-10,12-16,19,21,29H,3-4,8,11,17-18H2,1-2H3,(H,35,37).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N,N-diethyl-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxamide is sourced from PubChem (CID 139462854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).