(3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O6S — CID 155841896

IUPAC(3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C[C@H](C(=O)NC3CC3)[C@@H]3CCO[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.2C2HF3O2/c1-10-17-12(9-22-10)6-19-7-14(16(20)18-11-2-3-11)13-4-5-21-15(13)8-19;2*3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,18,20);2*(H,6,7)/t13-,14-,15+;;/m0../s1
InChIKeyPNJJWYWGLUIXIE-DPJDSMRSSA-N
MW549.49 g/mol
LogP2.83
Rot. Bonds4

About (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841896) has the molecular formula C20H25F6N3O6S and a molecular weight of 549.49 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841896
Molecular FormulaC20H25F6N3O6S
Molecular Weight549.49 g/mol
Exact Mass549.14
IUPAC Name(3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C[C@H](C(=O)NC3CC3)[C@@H]3CCO[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.2C2HF3O2/c1-10-17-12(9-22-10)6-19-7-14(16(20)18-11-2-3-11)13-4-5-21-15(13)8-19;2*3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,18,20);2*(H,6,7)/t13-,14-,15+;;/m0../s1
InChIKeyPNJJWYWGLUIXIE-DPJDSMRSSA-N
XLogP2.83
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aS,4R,7aS)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364991
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021354
N-[(4aS,8R,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127021406
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021985
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022061
(3aR,7aR)-N-cyclobutyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155823786
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823993
(3aS,4R,7aS)-N-cyclobutyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824012
(2R,3aS,7aR)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824030
(2S,3aS,7aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824235
(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155824636
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155824687

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155841896) is (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C[C@H](C(=O)NC3CC3)[C@@H]3CCO[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PNJJWYWGLUIXIE-DPJDSMRSSA-N. The full InChI is InChI=1S/C16H23N3O2S.2C2HF3O2/c1-10-17-12(9-22-10)6-19-7-14(16(20)18-11-2-3-11)13-4-5-21-15(13)8-19;2*3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,18,20);2*(H,6,7)/t13-,14-,15+;;/m0../s1.
What are the key properties of (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-cyclopropyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).