N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 127023102

IUPACN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21)c1ccnnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-16(12-4-7-20-21-9-12)22-14-11-23(17-18-5-2-6-19-17)10-13-3-1-8-25-15(13)14;3-2(4,5)1(6)7/h2,4-7,9,13-15H,1,3,8,10-11H2,(H,22,24);(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyGGVSWXCQZJTGHK-HWKASLJMSA-N
MW454.41 g/mol
LogP1.31
Rot. Bonds3

About N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023102) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023102
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC NameN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21)c1ccnnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-16(12-4-7-20-21-9-12)22-14-11-23(17-18-5-2-6-19-17)10-13-3-1-8-25-15(13)14;3-2(4,5)1(6)7/h2,4-7,9,13-15H,1,3,8,10-11H2,(H,22,24);(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyGGVSWXCQZJTGHK-HWKASLJMSA-N
XLogP1.31
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127023102) is N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21)c1ccnnc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGVSWXCQZJTGHK-HWKASLJMSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c24-16(12-4-7-20-21-9-12)22-14-11-23(17-18-5-2-6-19-17)10-13-3-1-8-25-15(13)14;3-2(4,5)1(6)7/h2,4-7,9,13-15H,1,3,8,10-11H2,(H,22,24);(H,6,7)/t13-,14+,15-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).