[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone

C17H18F3N5O2 — CID 154802897

IUPAC[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CC(c4nccc(C(F)(F)F)n4)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H18F3N5O2/c1-8-5-11-13(9(2)27-8)23-24-14(11)16(26)25-6-10(7-25)15-21-4-3-12(22-15)17(18,19)20/h3-4,8-10H,5-7H2,1-2H3,(H,23,24)/t8-,9+/m1/s1
InChIKeyQVMGBXOAXGGEHB-BDAKNGLRSA-N
MW381.36 g/mol
LogP2.48
Rot. Bonds2

About [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone

[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone (PubChem CID 154802897) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone
PubChem CID154802897
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CC(c4nccc(C(F)(F)F)n4)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H18F3N5O2/c1-8-5-11-13(9(2)27-8)23-24-14(11)16(26)25-6-10(7-25)15-21-4-3-12(22-15)17(18,19)20/h3-4,8-10H,5-7H2,1-2H3,(H,23,24)/t8-,9+/m1/s1
InChIKeyQVMGBXOAXGGEHB-BDAKNGLRSA-N
XLogP2.48
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone (CID 154802897) is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone is C[C@@H]1Cc2c(C(=O)N3CC(c4nccc(C(F)(F)F)n4)C3)n[nH]c2[C@H](C)O1.
What is the InChIKey of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is QVMGBXOAXGGEHB-BDAKNGLRSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-8-5-11-13(9(2)27-8)23-24-14(11)16(26)25-6-10(7-25)15-21-4-3-12(22-15)17(18,19)20/h3-4,8-10H,5-7H2,1-2H3,(H,23,24)/t8-,9+/m1/s1.
What are the key properties of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone?
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 381.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 154802897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).