(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C20H27FN2O2 — CID 97380948

IUPAC(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C20H27FN2O2/c21-16-5-3-15(4-6-16)12-23-9-7-19-18(13-23)17(8-10-25-19)20(24)22-11-14-1-2-14/h3-6,14,17-19H,1-2,7-13H2,(H,22,24)/t17-,18+,19-/m1/s1
InChIKeyUUELLKFAYDCJKZ-CEXWTWQISA-N
MW346.45 g/mol
LogP2.58
Rot. Bonds5

About (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97380948) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97380948
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C20H27FN2O2/c21-16-5-3-15(4-6-16)12-23-9-7-19-18(13-23)17(8-10-25-19)20(24)22-11-14-1-2-14/h3-6,14,17-19H,1-2,7-13H2,(H,22,24)/t17-,18+,19-/m1/s1
InChIKeyUUELLKFAYDCJKZ-CEXWTWQISA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97380948) is (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is O=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]21.
What is the InChIKey of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is UUELLKFAYDCJKZ-CEXWTWQISA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-16-5-3-15(4-6-16)12-23-9-7-19-18(13-23)17(8-10-25-19)20(24)22-11-14-1-2-14/h3-6,14,17-19H,1-2,7-13H2,(H,22,24)/t17-,18+,19-/m1/s1.
What are the key properties of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97380948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).