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

C18H21F5N4O5 — CID 127022911

IUPAC(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(C(=O)NC3CC(F)(F)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20F2N4O3.C2HF3O2/c1-24-13-2-12(19-9-20-13)22-5-10-6-25-8-15(10,7-22)14(23)21-11-3-16(17,18)4-11;3-2(4,5)1(6)7/h2,9-11H,3-8H2,1H3,(H,21,23);(H,6,7)/t10-,15-;/m1./s1
InChIKeyNSUQHEXAKXSIRU-QSNSGOHLSA-N
MW468.38 g/mol
LogP1.49
Rot. Bonds4

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

(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022911) has the molecular formula C18H21F5N4O5 and a molecular weight of 468.38 g/mol. Its IUPAC name is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022911
Molecular FormulaC18H21F5N4O5
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(C(=O)NC3CC(F)(F)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20F2N4O3.C2HF3O2/c1-24-13-2-12(19-9-20-13)22-5-10-6-25-8-15(10,7-22)14(23)21-11-3-16(17,18)4-11;3-2(4,5)1(6)7/h2,9-11H,3-8H2,1H3,(H,21,23);(H,6,7)/t10-,15-;/m1./s1
InChIKeyNSUQHEXAKXSIRU-QSNSGOHLSA-N
XLogP1.49
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 127022911) is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3COC[C@]3(C(=O)NC3CC(F)(F)C3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSUQHEXAKXSIRU-QSNSGOHLSA-N. The full InChI is InChI=1S/C16H20F2N4O3.C2HF3O2/c1-24-13-2-12(19-9-20-13)22-5-10-6-25-8-15(10,7-22)14(23)21-11-3-16(17,18)4-11;3-2(4,5)1(6)7/h2,9-11H,3-8H2,1H3,(H,21,23);(H,6,7)/t10-,15-;/m1./s1.
What are the key properties of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).