(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

C15H18F2N4O2 — CID 97422368

IUPAC(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C15H18F2N4O2/c16-15(17)4-11(5-15)20-12(22)14-8-21(6-10(14)7-23-9-14)13-18-2-1-3-19-13/h1-3,10-11H,4-9H2,(H,20,22)/t10-,14-/m1/s1
InChIKeyYEPZIJMBILKQQP-QMTHXVAHSA-N
MW324.33 g/mol
LogP0.84
Rot. Bonds3

About (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 97422368) has the molecular formula C15H18F2N4O2 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
PubChem CID97422368
Molecular FormulaC15H18F2N4O2
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C15H18F2N4O2/c16-15(17)4-11(5-15)20-12(22)14-8-21(6-10(14)7-23-9-14)13-18-2-1-3-19-13/h1-3,10-11H,4-9H2,(H,20,22)/t10-,14-/m1/s1
InChIKeyYEPZIJMBILKQQP-QMTHXVAHSA-N
XLogP0.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Methoxymethyl)-1-(pyrimidin-2-YL)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 124052054
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide
CID 97420647
(3S,4S)-4-(methoxymethyl)-N-propan-2-yl-1-pyrimidin-4-ylpyrrolidine-3-carboxamide
CID 124052046
(3S,4S)-4-(methoxymethyl)-1-pyrimidin-4-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 124052087
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023433
(3aR,6aR)-N-propan-2-yl-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155824521
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155845655
(3aR*,6aR*)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50948928
(3aR,6aR)-N-propan-2-yl-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422246
(3aR,6aR)-N-(2-methoxyethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422255
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methylpropanamide
CID 97476893
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide
CID 97476896

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (CID 97422368) is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is O=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is YEPZIJMBILKQQP-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H18F2N4O2/c16-15(17)4-11(5-15)20-12(22)14-8-21(6-10(14)7-23-9-14)13-18-2-1-3-19-13/h1-3,10-11H,4-9H2,(H,20,22)/t10-,14-/m1/s1.
What are the key properties of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 324.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 97422368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).