N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide

C16H17FN6O2 — CID 98777550

IUPACN-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncc(F)cn2)[C@H]2CCCO[C@@H]12)c1cnccn1
InChIInChI=1S/C16H17FN6O2/c17-10-6-20-16(21-7-10)23-9-12(14-13(23)2-1-5-25-14)22-15(24)11-8-18-3-4-19-11/h3-4,6-8,12-14H,1-2,5,9H2,(H,22,24)/t12-,13+,14+/m1/s1
InChIKeyGXSDHKKASYFFEA-RDBSUJKOSA-N
MW344.35 g/mol
LogP0.57
Rot. Bonds3

About N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide

N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide (PubChem CID 98777550) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
PubChem CID98777550
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC NameN-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncc(F)cn2)[C@H]2CCCO[C@@H]12)c1cnccn1
InChIInChI=1S/C16H17FN6O2/c17-10-6-20-16(21-7-10)23-9-12(14-13(23)2-1-5-25-14)22-15(24)11-8-18-3-4-19-11/h3-4,6-8,12-14H,1-2,5,9H2,(H,22,24)/t12-,13+,14+/m1/s1
InChIKeyGXSDHKKASYFFEA-RDBSUJKOSA-N
XLogP0.57
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 97460464
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
CID 97950014
US10906888, Example 111
CID 139580313
N-[(3S,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 134689078
N-[(3S,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
CID 164642551
N-{(3R*,4R*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide
CID 70705766
2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)acetamide
CID 90634305
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)pyrazine-2-carboxamide
CID 90634312
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)-5-methylpyrazine-2-carboxamide
CID 90634405
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395511
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395512
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395513

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide (CID 98777550) is N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide is O=C(N[C@@H]1CN(c2ncc(F)cn2)[C@H]2CCCO[C@@H]12)c1cnccn1.
What is the InChIKey of N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide?
The InChIKey is GXSDHKKASYFFEA-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H17FN6O2/c17-10-6-20-16(21-7-10)23-9-12(14-13(23)2-1-5-25-14)22-15(24)11-8-18-3-4-19-11/h3-4,6-8,12-14H,1-2,5,9H2,(H,22,24)/t12-,13+,14+/m1/s1.
What are the key properties of N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide?
N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 98777550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).