N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide

C16H18FN5O3 — CID 97387578

IUPACN-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21)c1ccno1
InChIInChI=1S/C16H18FN5O3/c17-11-6-18-16(19-7-11)22-8-10-2-1-5-24-14(10)12(9-22)21-15(23)13-3-4-20-25-13/h3-4,6-7,10,12,14H,1-2,5,8-9H2,(H,21,23)/t10-,12+,14-/m0/s1
InChIKeyZPDAESMHPCBUSX-SUHUHFCYSA-N
MW347.35 g/mol
LogP1.02
Rot. Bonds3

About N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide

N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide (PubChem CID 97387578) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide
PubChem CID97387578
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC NameN-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21)c1ccno1
InChIInChI=1S/C16H18FN5O3/c17-11-6-18-16(19-7-11)22-8-10-2-1-5-24-14(10)12(9-22)21-15(23)13-3-4-20-25-13/h3-4,6-7,10,12,14H,1-2,5,8-9H2,(H,21,23)/t10-,12+,14-/m0/s1
InChIKeyZPDAESMHPCBUSX-SUHUHFCYSA-N
XLogP1.02
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide (CID 97387578) is N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide is O=C(N[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21)c1ccno1.
What is the InChIKey of N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is ZPDAESMHPCBUSX-SUHUHFCYSA-N. The full InChI is InChI=1S/C16H18FN5O3/c17-11-6-18-16(19-7-11)22-8-10-2-1-5-24-14(10)12(9-22)21-15(23)13-3-4-20-25-13/h3-4,6-7,10,12,14H,1-2,5,8-9H2,(H,21,23)/t10-,12+,14-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide?
N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 347.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 97387578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).