(E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one

C27H32F6N4O4 — CID 72947810

IUPAC(E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C27H32F6N4O4/c1-40-22-14-41-7-4-21(22)35-19-9-18-13-37(23(38)2-5-26(28,29)30)15-25(18,10-19)24(39)36-6-3-20-16(12-36)8-17(11-34-20)27(31,32)33/h2,5,8,11,18-19,21-22,35H,3-4,6-7,9-10,12-15H2,1H3/b5-2+/t18-,19+,21?,22?,25-/m0/s1
InChIKeyHKTZXKCKIUAZIV-AGOZZHESSA-N
MW590.57 g/mol
LogP3.10
Rot. Bonds5

About (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one

(E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 72947810) has the molecular formula C27H32F6N4O4 and a molecular weight of 590.57 g/mol. Its IUPAC name is (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one
PubChem CID72947810
Molecular FormulaC27H32F6N4O4
Molecular Weight590.57 g/mol
Exact Mass590.23
IUPAC Name(E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C27H32F6N4O4/c1-40-22-14-41-7-4-21(22)35-19-9-18-13-37(23(38)2-5-26(28,29)30)15-25(18,10-19)24(39)36-6-3-20-16(12-36)8-17(11-34-20)27(31,32)33/h2,5,8,11,18-19,21-22,35H,3-4,6-7,9-10,12-15H2,1H3/b5-2+/t18-,19+,21?,22?,25-/m0/s1
InChIKeyHKTZXKCKIUAZIV-AGOZZHESSA-N
XLogP3.10
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one (CID 72947810) is (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one is COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is HKTZXKCKIUAZIV-AGOZZHESSA-N. The full InChI is InChI=1S/C27H32F6N4O4/c1-40-22-14-41-7-4-21(22)35-19-9-18-13-37(23(38)2-5-26(28,29)30)15-25(18,10-19)24(39)36-6-3-20-16(12-36)8-17(11-34-20)27(31,32)33/h2,5,8,11,18-19,21-22,35H,3-4,6-7,9-10,12-15H2,1H3/b5-2+/t18-,19+,21?,22?,25-/m0/s1.
What are the key properties of (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one?
(E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 590.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 72947810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).