N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H25F3N4O4 — CID 155840740

IUPACN-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C[C@H](NC(=O)c2cnn(C)c2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-10(2)19-9-12(14-13(19)5-4-6-21-14)17-15(20)11-7-16-18(3)8-11;3-2(4,5)1(6)7/h7-8,10,12-14H,4-6,9H2,1-3H3,(H,17,20);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyCSVBMVCVQYQWEF-JKBZPBJLSA-N
MW406.41 g/mol
LogP1.42
Rot. Bonds3

About N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840740) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155840740
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC NameN-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C[C@H](NC(=O)c2cnn(C)c2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-10(2)19-9-12(14-13(19)5-4-6-21-14)17-15(20)11-7-16-18(3)8-11;3-2(4,5)1(6)7/h7-8,10,12-14H,4-6,9H2,1-3H3,(H,17,20);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyCSVBMVCVQYQWEF-JKBZPBJLSA-N
XLogP1.42
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 97461353
N-[(3R,3aS,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
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N-[(3S,3aS,7aS)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
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N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
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N-[(3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
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N-[(3S,3aS,7aS)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155840740) is N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N1C[C@H](NC(=O)c2cnn(C)c2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CSVBMVCVQYQWEF-JKBZPBJLSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-10(2)19-9-12(14-13(19)5-4-6-21-14)17-15(20)11-7-16-18(3)8-11;3-2(4,5)1(6)7/h7-8,10,12-14H,4-6,9H2,1-3H3,(H,17,20);(H,6,7)/t12-,13-,14-;/m0./s1.
What are the key properties of N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).