4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C23H21F4N7O2 — CID 118377948

IUPAC4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESC/C(=N\Oc1cc(F)nc(F)c1)c1cnc(N)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C23H21F4N7O2/c1-12(33-36-14-9-18(26)30-19(27)10-14)15-11-29-22(28)31-20(15)13-5-7-34(8-6-13)23(35)32-21-16(24)3-2-4-17(21)25/h2-4,9-11,13H,5-8H2,1H3,(H,32,35)(H2,28,29,31)/b33-12+
InChIKeyQNMVWAODDSSMGQ-RVDKCFQWSA-N
MW503.46 g/mol
LogP4.22
Rot. Bonds5

About 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118377948) has the molecular formula C23H21F4N7O2 and a molecular weight of 503.46 g/mol. Its IUPAC name is 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118377948
Molecular FormulaC23H21F4N7O2
Molecular Weight503.46 g/mol
Exact Mass503.17
IUPAC Name4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESC/C(=N\Oc1cc(F)nc(F)c1)c1cnc(N)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C23H21F4N7O2/c1-12(33-36-14-9-18(26)30-19(27)10-14)15-11-29-22(28)31-20(15)13-5-7-34(8-6-13)23(35)32-21-16(24)3-2-4-17(21)25/h2-4,9-11,13H,5-8H2,1H3,(H,32,35)(H2,28,29,31)/b33-12+
InChIKeyQNMVWAODDSSMGQ-RVDKCFQWSA-N
XLogP4.22
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118377948) is 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is C/C(=N\Oc1cc(F)nc(F)c1)c1cnc(N)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is QNMVWAODDSSMGQ-RVDKCFQWSA-N. The full InChI is InChI=1S/C23H21F4N7O2/c1-12(33-36-14-9-18(26)30-19(27)10-14)15-11-29-22(28)31-20(15)13-5-7-34(8-6-13)23(35)32-21-16(24)3-2-4-17(21)25/h2-4,9-11,13H,5-8H2,1H3,(H,32,35)(H2,28,29,31)/b33-12+.
What are the key properties of 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 503.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118377948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).