4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide

C21H21ClFN5O3 — CID 90380928

IUPAC4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)nc1
InChIInChI=1S/C21H21ClFN5O3/c1-13-2-3-18(24-10-13)26-20(30)28-6-4-21(23,5-7-28)19-16(22)8-14(11-25-19)17-9-15(12-29)31-27-17/h2-3,8-11,29H,4-7,12H2,1H3,(H,24,26,30)
InChIKeyZVCJZBGHZLMVDV-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.08
Rot. Bonds4

About 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide

4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide (PubChem CID 90380928) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
PubChem CID90380928
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)nc1
InChIInChI=1S/C21H21ClFN5O3/c1-13-2-3-18(24-10-13)26-20(30)28-6-4-21(23,5-7-28)19-16(22)8-14(11-25-19)17-9-15(12-29)31-27-17/h2-3,8-11,29H,4-7,12H2,1H3,(H,24,26,30)
InChIKeyZVCJZBGHZLMVDV-UHFFFAOYSA-N
XLogP4.08
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide (CID 90380928) is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)nc1.
What is the InChIKey of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
The InChIKey is ZVCJZBGHZLMVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-13-2-3-18(24-10-13)26-20(30)28-6-4-21(23,5-7-28)19-16(22)8-14(11-25-19)17-9-15(12-29)31-27-17/h2-3,8-11,29H,4-7,12H2,1H3,(H,24,26,30).
What are the key properties of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 90380928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).