1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide

C23H21F2N7O3 — CID 90445843

IUPAC1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide
SMILESNC(=O)C1(O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H21F2N7O3/c24-15-4-2-1-3-14(15)13-32-19(17-5-10-35-30-17)11-18(29-32)20-27-12-16(25)21(28-20)31-8-6-23(34,7-9-31)22(26)33/h1-5,10-12,34H,6-9,13H2,(H2,26,33)
InChIKeyLPTDJCQBENPSOF-UHFFFAOYSA-N
MW481.46 g/mol
LogP2.14
Rot. Bonds6

About 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide (PubChem CID 90445843) has the molecular formula C23H21F2N7O3 and a molecular weight of 481.46 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide
PubChem CID90445843
Molecular FormulaC23H21F2N7O3
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide
SMILESNC(=O)C1(O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H21F2N7O3/c24-15-4-2-1-3-14(15)13-32-19(17-5-10-35-30-17)11-18(29-32)20-27-12-16(25)21(28-20)31-8-6-23(34,7-9-31)22(26)33/h1-5,10-12,34H,6-9,13H2,(H2,26,33)
InChIKeyLPTDJCQBENPSOF-UHFFFAOYSA-N
XLogP2.14
TPSA136.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide (CID 90445843) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide is NC(=O)C1(O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.
What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide?
The InChIKey is LPTDJCQBENPSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O3/c24-15-4-2-1-3-14(15)13-32-19(17-5-10-35-30-17)11-18(29-32)20-27-12-16(25)21(28-20)31-8-6-23(34,7-9-31)22(26)33/h1-5,10-12,34H,6-9,13H2,(H2,26,33).
What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide?
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 90445843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).