N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C20H20F5N7O3 — CID 175890589

IUPACN-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)Oc1ccn2c([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)nnc2n1
InChIInChI=1S/C20H20F5N7O3/c21-17(22)35-14-4-5-32-15(30-31-19(32)28-14)10-2-1-3-11(6-10)27-18-26-7-13(20(23,24)25)16(29-18)34-12-8-33-9-12/h4-5,7,10-12,17H,1-3,6,8-9H2,(H,26,27,29)/t10-,11+/m0/s1
InChIKeyBSDVFGBAIZQSET-WDEREUQCSA-N
MW501.42 g/mol
LogP3.45
Rot. Bonds7

About N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175890589) has the molecular formula C20H20F5N7O3 and a molecular weight of 501.42 g/mol. Its IUPAC name is N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175890589
Molecular FormulaC20H20F5N7O3
Molecular Weight501.42 g/mol
Exact Mass501.15
IUPAC NameN-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)Oc1ccn2c([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)nnc2n1
InChIInChI=1S/C20H20F5N7O3/c21-17(22)35-14-4-5-32-15(30-31-19(32)28-14)10-2-1-3-11(6-10)27-18-26-7-13(20(23,24)25)16(29-18)34-12-8-33-9-12/h4-5,7,10-12,17H,1-3,6,8-9H2,(H,26,27,29)/t10-,11+/m0/s1
InChIKeyBSDVFGBAIZQSET-WDEREUQCSA-N
XLogP3.45
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175890589) is N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)Oc1ccn2c([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)nnc2n1.
What is the InChIKey of N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BSDVFGBAIZQSET-WDEREUQCSA-N. The full InChI is InChI=1S/C20H20F5N7O3/c21-17(22)35-14-4-5-32-15(30-31-19(32)28-14)10-2-1-3-11(6-10)27-18-26-7-13(20(23,24)25)16(29-18)34-12-8-33-9-12/h4-5,7,10-12,17H,1-3,6,8-9H2,(H,26,27,29)/t10-,11+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 501.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175890589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).