N-[(3S,3aR,7aR)-1-(oxolan-3-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

C18H25F3N4O5 — CID 155834996

IUPACN-[(3S,3aR,7aR)-1-(oxolan-3-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
SMILESCn1cc(C(=O)N[C@H]2CN(C3CCOC3)[C@@H]3CCCO[C@H]23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-19-8-11(7-17-19)16(21)18-13-9-20(12-4-6-22-10-12)14-3-2-5-23-15(13)14;3-2(4,5)1(6)7/h7-8,12-15H,2-6,9-10H2,1H3,(H,18,21);(H,6,7)/t12?,13-,14+,15+;/m0./s1
InChIKeyCQTIWXQKOANUJW-VCQMBRBKSA-N
MW434.42 g/mol
LogP0.80
Rot. Bonds3

About N-[(3S,3aR,7aR)-1-(oxolan-3-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,3aR,7aR)-1-(oxolan-3-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 155834996) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(oxolan-3-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,3aR,7aR)-1-(oxolan-3-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 CID155834996
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC NameN-[(3S,3aR,7aR)-1-(oxolan-3-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
SMILESCn1cc(C(=O)N[C@H]2CN(C3CCOC3)[C@@H]3CCCO[C@H]23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-19-8-11(7-17-19)16(21)18-13-9-20(12-4-6-22-10-12)14-3-2-5-23-15(13)14;3-2(4,5)1(6)7/h7-8,12-15H,2-6,9-10H2,1H3,(H,18,21);(H,6,7)/t12?,13-,14+,15+;/m0./s1
InChIKeyCQTIWXQKOANUJW-VCQMBRBKSA-N
XLogP0.80
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,7aR)-1-(oxolan-3-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
CID 97379086
N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
CID 98777546
N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021544
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-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 127021742
(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127022152
(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023743
3-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
CID 155826613
N-[[(3S,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155826924
[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827001
(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155828715
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-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 155833035
N-[[(1R,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155834570

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-(oxolan-3-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,3aR,7aR)-1-(oxolan-3-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 155834996) is N-[(3S,3aR,7aR)-1-(oxolan-3-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,3aR,7aR)-1-(oxolan-3-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,3aR,7aR)-1-(oxolan-3-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 Cn1cc(C(=O)N[C@H]2CN(C3CCOC3)[C@@H]3CCCO[C@H]23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,7aR)-1-(oxolan-3-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 CQTIWXQKOANUJW-VCQMBRBKSA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-19-8-11(7-17-19)16(21)18-13-9-20(12-4-6-22-10-12)14-3-2-5-23-15(13)14;3-2(4,5)1(6)7/h7-8,12-15H,2-6,9-10H2,1H3,(H,18,21);(H,6,7)/t12?,13-,14+,15+;/m0./s1.
What are the key properties of N-[(3S,3aR,7aR)-1-(oxolan-3-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,3aR,7aR)-1-(oxolan-3-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 434.42 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-(oxolan-3-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 155834996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).