4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid

C23H27F2N5O3 — CID 90941117

IUPAC4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid
SMILESCCc1cnc(N2CCC(ONC3=CCN(c4cc(F)c(C(=O)O)cc4F)CC3)CC2)nc1
InChIInChI=1S/C23H27F2N5O3/c1-2-15-13-26-23(27-14-15)30-9-5-17(6-10-30)33-28-16-3-7-29(8-4-16)21-12-19(24)18(22(31)32)11-20(21)25/h3,11-14,17,28H,2,4-10H2,1H3,(H,31,32)
InChIKeyBQOQWTYGJYMGRZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.30
Rot. Bonds7

About 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid

4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid (PubChem CID 90941117) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid
PubChem CID90941117
Molecular FormulaC23H27F2N5O3
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid
SMILESCCc1cnc(N2CCC(ONC3=CCN(c4cc(F)c(C(=O)O)cc4F)CC3)CC2)nc1
InChIInChI=1S/C23H27F2N5O3/c1-2-15-13-26-23(27-14-15)30-9-5-17(6-10-30)33-28-16-3-7-29(8-4-16)21-12-19(24)18(22(31)32)11-20(21)25/h3,11-14,17,28H,2,4-10H2,1H3,(H,31,32)
InChIKeyBQOQWTYGJYMGRZ-UHFFFAOYSA-N
XLogP3.30
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
Bisanilinopyrimidine, 3j
CID 70702125
Bisanilinopyrimidine, 6m
CID 70702142
4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155510791
US10450297, Example 42
CID 57584694
4-((Pyrimidin-2-yl)amino)benzoic acid
CID 26343175
Bisanilinopyrimidine inhibitor, 3
CID 91899096
4-[[4-Anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 44448362

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid (CID 90941117) is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid is CCc1cnc(N2CCC(ONC3=CCN(c4cc(F)c(C(=O)O)cc4F)CC3)CC2)nc1.
What is the InChIKey of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid?
The InChIKey is BQOQWTYGJYMGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-2-15-13-26-23(27-14-15)30-9-5-17(6-10-30)33-28-16-3-7-29(8-4-16)21-12-19(24)18(22(31)32)11-20(21)25/h3,11-14,17,28H,2,4-10H2,1H3,(H,31,32).
What are the key properties of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid?
4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid has a molecular weight of 459.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid is sourced from PubChem (CID 90941117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).