N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C20H20F3N7O4 — CID 168894214

IUPACN-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2c1
InChIInChI=1S/C20H20F3N7O4/c21-20(22,23)15-7-24-19(26-18(15)34-14-9-33-10-14)25-12-3-1-2-11(6-12)17-28-27-16-5-4-13(30(31)32)8-29(16)17/h4-5,7-8,11-12,14H,1-3,6,9-10H2,(H,24,25,26)/t11-,12+/m0/s1
InChIKeyQFLAVWXCNWORGW-NWDGAFQWSA-N
MW479.42 g/mol
LogP3.36
Rot. Bonds6

About N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168894214) has the molecular formula C20H20F3N7O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168894214
Molecular FormulaC20H20F3N7O4
Molecular Weight479.42 g/mol
Exact Mass479.15
IUPAC NameN-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2c1
InChIInChI=1S/C20H20F3N7O4/c21-20(22,23)15-7-24-19(26-18(15)34-14-9-33-10-14)25-12-3-1-2-11(6-12)17-28-27-16-5-4-13(30(31)32)8-29(16)17/h4-5,7-8,11-12,14H,1-3,6,9-10H2,(H,24,25,26)/t11-,12+/m0/s1
InChIKeyQFLAVWXCNWORGW-NWDGAFQWSA-N
XLogP3.36
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168894214) is N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is O=[N+]([O-])c1ccc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2c1.
What is the InChIKey of N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QFLAVWXCNWORGW-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H20F3N7O4/c21-20(22,23)15-7-24-19(26-18(15)34-14-9-33-10-14)25-12-3-1-2-11(6-12)17-28-27-16-5-4-13(30(31)32)8-29(16)17/h4-5,7-8,11-12,14H,1-3,6,9-10H2,(H,24,25,26)/t11-,12+/m0/s1.
What are the key properties of N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 479.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168894214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).