N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)

C21H27F6N3O6S — CID 155840684

IUPACN-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC[C@H]3CO[C@H](CNC(=O)C4CC4)[C@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.2C2HF3O2/c1-11-19-14(10-23-11)7-20-5-4-13-9-22-16(15(13)8-20)6-18-17(21)12-2-3-12;2*3-2(4,5)1(6)7/h10,12-13,15-16H,2-9H2,1H3,(H,18,21);2*(H,6,7)/t13-,15-,16+;;/m0../s1
InChIKeyLGBNWFCXYXYNSU-UDGQKSBZSA-N
MW563.52 g/mol
LogP3.08
Rot. Bonds5

About N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840684) has the molecular formula C21H27F6N3O6S and a molecular weight of 563.52 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840684
Molecular FormulaC21H27F6N3O6S
Molecular Weight563.52 g/mol
Exact Mass563.15
IUPAC NameN-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC[C@H]3CO[C@H](CNC(=O)C4CC4)[C@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.2C2HF3O2/c1-11-19-14(10-23-11)7-20-5-4-13-9-22-16(15(13)8-20)6-18-17(21)12-2-3-12;2*3-2(4,5)1(6)7/h10,12-13,15-16H,2-9H2,1H3,(H,18,21);2*(H,6,7)/t13-,15-,16+;;/m0../s1
InChIKeyLGBNWFCXYXYNSU-UDGQKSBZSA-N
XLogP3.08
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155840684) is N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CC[C@H]3CO[C@H](CNC(=O)C4CC4)[C@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LGBNWFCXYXYNSU-UDGQKSBZSA-N. The full InChI is InChI=1S/C17H25N3O2S.2C2HF3O2/c1-11-19-14(10-23-11)7-20-5-4-13-9-22-16(15(13)8-20)6-18-17(21)12-2-3-12;2*3-2(4,5)1(6)7/h10,12-13,15-16H,2-9H2,1H3,(H,18,21);2*(H,6,7)/t13-,15-,16+;;/m0../s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).