(3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide

C25H32F3N7O3 — CID 72946387

IUPAC(3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(/C(N)=N/C#N)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H32F3N7O3/c1-37-21-12-38-5-3-20(21)33-18-7-17-11-35(23(30)32-14-29)13-24(17,8-18)22(36)34-4-2-19-15(10-34)6-16(9-31-19)25(26,27)28/h6,9,17-18,20-21,33H,2-5,7-8,10-13H2,1H3,(H2,30,32)/t17-,18+,20?,21?,24-/m0/s1
InChIKeyRFVFYYUHRKGMSJ-KAMXTENUSA-N
MW535.57 g/mol
LogP1.25
Rot. Bonds4

About (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide

(3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide (PubChem CID 72946387) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide.

Molecular Properties

Compound Name(3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide
PubChem CID72946387
Molecular FormulaC25H32F3N7O3
Molecular Weight535.57 g/mol
Exact Mass535.25
IUPAC Name(3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(/C(N)=N/C#N)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H32F3N7O3/c1-37-21-12-38-5-3-20(21)33-18-7-17-11-35(23(30)32-14-29)13-24(17,8-18)22(36)34-4-2-19-15(10-34)6-16(9-31-19)25(26,27)28/h6,9,17-18,20-21,33H,2-5,7-8,10-13H2,1H3,(H2,30,32)/t17-,18+,20?,21?,24-/m0/s1
InChIKeyRFVFYYUHRKGMSJ-KAMXTENUSA-N
XLogP1.25
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide?
The IUPAC name of (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide (CID 72946387) is (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide.
What is the SMILES notation for (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide?
The canonical SMILES for (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide is COC1COCCC1N[C@@H]1C[C@H]2CN(/C(N)=N/C#N)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide?
The InChIKey is RFVFYYUHRKGMSJ-KAMXTENUSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c1-37-21-12-38-5-3-20(21)33-18-7-17-11-35(23(30)32-14-29)13-24(17,8-18)22(36)34-4-2-19-15(10-34)6-16(9-31-19)25(26,27)28/h6,9,17-18,20-21,33H,2-5,7-8,10-13H2,1H3,(H2,30,32)/t17-,18+,20?,21?,24-/m0/s1.
What are the key properties of (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide?
(3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide has a molecular weight of 535.57 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-N'-cyano-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]pyrrole-2-carboximidamide is sourced from PubChem (CID 72946387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).