[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C24H32F3N5O4 — CID 90656023

IUPAC[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C24H32F3N5O4/c1-34-18-12-35-4-2-17(18)30-14-6-20-23(9-14,3-5-36-20)22(33)32-11-15-7-16(32)10-31(15)21-8-19(24(25,26)27)28-13-29-21/h8,13-18,20,30H,2-7,9-12H2,1H3/t14-,15?,16?,17?,18?,20-,23-/m1/s1
InChIKeyNXKKFEUGDWTWKD-OLEBWOFGSA-N
MW511.55 g/mol
LogP1.62
Rot. Bonds5

About [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90656023) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID90656023
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC Name[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C24H32F3N5O4/c1-34-18-12-35-4-2-17(18)30-14-6-20-23(9-14,3-5-36-20)22(33)32-11-15-7-16(32)10-31(15)21-8-19(24(25,26)27)28-13-29-21/h8,13-18,20,30H,2-7,9-12H2,1H3/t14-,15?,16?,17?,18?,20-,23-/m1/s1
InChIKeyNXKKFEUGDWTWKD-OLEBWOFGSA-N
XLogP1.62
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 90656023) is [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is NXKKFEUGDWTWKD-OLEBWOFGSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-34-18-12-35-4-2-17(18)30-14-6-20-23(9-14,3-5-36-20)22(33)32-11-15-7-16(32)10-31(15)21-8-19(24(25,26)27)28-13-29-21/h8,13-18,20,30H,2-7,9-12H2,1H3/t14-,15?,16?,17?,18?,20-,23-/m1/s1.
What are the key properties of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 511.55 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90656023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).