(3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C18H25FN4O2 — CID 97411414

IUPAC(3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C18H25FN4O2/c19-14-8-20-18(21-9-14)23-6-5-16-12(10-23)7-13(11-25-16)17(24)22-15-3-1-2-4-15/h8-9,12-13,15-16H,1-7,10-11H2,(H,22,24)/t12-,13-,16+/m1/s1
InChIKeyDHZULBNCNHMIGE-IOASZLSFSA-N
MW348.42 g/mol
LogP1.91
Rot. Bonds3

About (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 97411414) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID97411414
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name(3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C18H25FN4O2/c19-14-8-20-18(21-9-14)23-6-5-16-12(10-23)7-13(11-25-16)17(24)22-15-3-1-2-4-15/h8-9,12-13,15-16H,1-7,10-11H2,(H,22,24)/t12-,13-,16+/m1/s1
InChIKeyDHZULBNCNHMIGE-IOASZLSFSA-N
XLogP1.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366406
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366417
(4R,4aR,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367013
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367120
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97388414
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022047
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022227
[(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone
CID 97366445
(4R,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367178
(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97388702
1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 98810866
[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 124786601

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 97411414) is (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is O=C(NC1CCCC1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is DHZULBNCNHMIGE-IOASZLSFSA-N. The full InChI is InChI=1S/C18H25FN4O2/c19-14-8-20-18(21-9-14)23-6-5-16-12(10-23)7-13(11-25-16)17(24)22-15-3-1-2-4-15/h8-9,12-13,15-16H,1-7,10-11H2,(H,22,24)/t12-,13-,16+/m1/s1.
What are the key properties of (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-N-cyclopentyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 97411414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).