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

C20H29F3N4O5 — CID 127021742

IUPACN-[(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
SMILESCn1cc(C(=O)N[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-11-14(9-19-21)18(23)20-15-12-22(10-13-4-7-24-8-5-13)16-3-2-6-25-17(15)16;3-2(4,5)1(6)7/h9,11,13,15-17H,2-8,10,12H2,1H3,(H,20,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyCOFDRBZKDAVNKY-UATJXVQHSA-N
MW462.47 g/mol
LogP1.44
Rot. Bonds4

About 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

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 (PubChem CID 127021742) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID127021742
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC NameN-[(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
SMILESCn1cc(C(=O)N[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-11-14(9-19-21)18(23)20-15-12-22(10-13-4-7-24-8-5-13)16-3-2-6-25-17(15)16;3-2(4,5)1(6)7/h9,11,13,15-17H,2-8,10,12H2,1H3,(H,20,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyCOFDRBZKDAVNKY-UATJXVQHSA-N
XLogP1.44
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(=O)N[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is COFDRBZKDAVNKY-UATJXVQHSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-21-11-14(9-19-21)18(23)20-15-12-22(10-13-4-7-24-8-5-13)16-3-2-6-25-17(15)16;3-2(4,5)1(6)7/h9,11,13,15-17H,2-8,10,12H2,1H3,(H,20,23);(H,6,7)/t15-,16-,17-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 462.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127021742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).