N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

C27H26F2N6O2 — CID 89464153

IUPACN-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(OCC(F)F)c1)C1CCN(c2ccnc(-c3cccc(-n4cccn4)c3)n2)CC1
InChIInChI=1S/C27H26F2N6O2/c28-24(29)18-37-23-7-2-5-21(17-23)32-27(36)19-9-14-34(15-10-19)25-8-12-30-26(33-25)20-4-1-6-22(16-20)35-13-3-11-31-35/h1-8,11-13,16-17,19,24H,9-10,14-15,18H2,(H,32,36)
InChIKeyBVTVZRMWPBTYDU-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.83
Rot. Bonds8

About N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 89464153) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID89464153
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC NameN-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(OCC(F)F)c1)C1CCN(c2ccnc(-c3cccc(-n4cccn4)c3)n2)CC1
InChIInChI=1S/C27H26F2N6O2/c28-24(29)18-37-23-7-2-5-21(17-23)32-27(36)19-9-14-34(15-10-19)25-8-12-30-26(33-25)20-4-1-6-22(16-20)35-13-3-11-31-35/h1-8,11-13,16-17,19,24H,9-10,14-15,18H2,(H,32,36)
InChIKeyBVTVZRMWPBTYDU-UHFFFAOYSA-N
XLogP4.83
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 89464458
1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 53078017
N-(3,4-dimethoxyphenyl)-1-(2-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53078117
1-N-phenyl-4-N-(3-pyrazol-1-ylphenyl)piperidine-1,4-dicarboxamide
CID 55963089
N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 46331071
N-(3,5-dimethoxyphenyl)-1-[2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 89464821
1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one
CID 158998251
3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide
CID 89471576
N-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53033873
N-(4-ethoxyphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53078059
N-[3-(difluoromethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601542
1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 53078019

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 89464153) is N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is O=C(Nc1cccc(OCC(F)F)c1)C1CCN(c2ccnc(-c3cccc(-n4cccn4)c3)n2)CC1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is BVTVZRMWPBTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c28-24(29)18-37-23-7-2-5-21(17-23)32-27(36)19-9-14-34(15-10-19)25-8-12-30-26(33-25)20-4-1-6-22(16-20)35-13-3-11-31-35/h1-8,11-13,16-17,19,24H,9-10,14-15,18H2,(H,32,36).
What are the key properties of N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)phenyl]-1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 89464153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).