N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid

C18H19F3N6O4 — CID 155824861

IUPACN-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CO[C@@H]2CN(c3ncccn3)C[C@H]12)c1ccnnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c23-15(11-2-5-20-21-7-11)19-6-12-10-24-14-9-22(8-13(12)14)16-17-3-1-4-18-16;3-2(4,5)1(6)7/h1-5,7,12-14H,6,8-10H2,(H,19,23);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyTUUMQYVASQRBKN-MBLYYGPHSA-N
MW440.38 g/mol
LogP0.78
Rot. Bonds4

About N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824861) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824861
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC NameN-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CO[C@@H]2CN(c3ncccn3)C[C@H]12)c1ccnnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c23-15(11-2-5-20-21-7-11)19-6-12-10-24-14-9-22(8-13(12)14)16-17-3-1-4-18-16;3-2(4,5)1(6)7/h1-5,7,12-14H,6,8-10H2,(H,19,23);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyTUUMQYVASQRBKN-MBLYYGPHSA-N
XLogP0.78
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155824861) is N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1CO[C@@H]2CN(c3ncccn3)C[C@H]12)c1ccnnc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TUUMQYVASQRBKN-MBLYYGPHSA-N. The full InChI is InChI=1S/C16H18N6O2.C2HF3O2/c23-15(11-2-5-20-21-7-11)19-6-12-10-24-14-9-22(8-13(12)14)16-17-3-1-4-18-16;3-2(4,5)1(6)7/h1-5,7,12-14H,6,8-10H2,(H,19,23);(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).