(3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one

C23H32F3N5O3 — CID 70953674

IUPAC(3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one
SMILESCOC1COCCC1N[C@@H]1CC[C@@]2(C1)C(=O)N1CCN(c3cc(C(F)(F)F)ncn3)CC1C2C
InChIInChI=1S/C23H32F3N5O3/c1-14-17-11-30(20-9-19(23(24,25)26)27-13-28-20)6-7-31(17)21(32)22(14)5-3-15(10-22)29-16-4-8-34-12-18(16)33-2/h9,13-18,29H,3-8,10-12H2,1-2H3/t14?,15-,16?,17?,18?,22+/m1/s1
InChIKeyUOLROOXSRQXTHC-SPALMSEESA-N
MW483.54 g/mol
LogP2.09
Rot. Bonds4

About (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one

(3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one (PubChem CID 70953674) has the molecular formula C23H32F3N5O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one.

Molecular Properties

Compound Name(3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one
PubChem CID70953674
Molecular FormulaC23H32F3N5O3
Molecular Weight483.54 g/mol
Exact Mass483.25
IUPAC Name(3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one
SMILESCOC1COCCC1N[C@@H]1CC[C@@]2(C1)C(=O)N1CCN(c3cc(C(F)(F)F)ncn3)CC1C2C
InChIInChI=1S/C23H32F3N5O3/c1-14-17-11-30(20-9-19(23(24,25)26)27-13-28-20)6-7-31(17)21(32)22(14)5-3-15(10-22)29-16-4-8-34-12-18(16)33-2/h9,13-18,29H,3-8,10-12H2,1-2H3/t14?,15-,16?,17?,18?,22+/m1/s1
InChIKeyUOLROOXSRQXTHC-SPALMSEESA-N
XLogP2.09
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
The IUPAC name of (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one (CID 70953674) is (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one.
What is the SMILES notation for (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
The canonical SMILES for (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one is COC1COCCC1N[C@@H]1CC[C@@]2(C1)C(=O)N1CCN(c3cc(C(F)(F)F)ncn3)CC1C2C.
What is the InChIKey of (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
The InChIKey is UOLROOXSRQXTHC-SPALMSEESA-N. The full InChI is InChI=1S/C23H32F3N5O3/c1-14-17-11-30(20-9-19(23(24,25)26)27-13-28-20)6-7-31(17)21(32)22(14)5-3-15(10-22)29-16-4-8-34-12-18(16)33-2/h9,13-18,29H,3-8,10-12H2,1-2H3/t14?,15-,16?,17?,18?,22+/m1/s1.
What are the key properties of (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
(3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one has a molecular weight of 483.54 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one is sourced from PubChem (CID 70953674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).