(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid

C19H28F3N3O3 — CID 127023690

IUPAC(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3CCC[C@@]3(COCC3CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.C2HF3O2/c1-19-8-15(7-18-19)9-20-10-16-3-2-6-17(16,12-20)13-21-11-14-4-5-14;3-2(4,5)1(6)7/h7-8,14,16H,2-6,9-13H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyZFQISAOKDKBCLI-PPPUBMIESA-N
MW403.45 g/mol
LogP3.08
Rot. Bonds6

About (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127023690) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127023690
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3CCC[C@@]3(COCC3CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.C2HF3O2/c1-19-8-15(7-18-19)9-20-10-16-3-2-6-17(16,12-20)13-21-11-14-4-5-14;3-2(4,5)1(6)7/h7-8,14,16H,2-6,9-13H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyZFQISAOKDKBCLI-PPPUBMIESA-N
XLogP3.08
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;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

(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97476093
6-[(1-methylpyrazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171685977
7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832312
4-(cyclopropylmethoxymethyl)-2-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863614
(4aR,8aR)-4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519746
(4aS,8aR)-4a-(cyclobutylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810781
4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131638953
6-(cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832789
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
4a-(cyclopropylmethoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845712
(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid
CID 155879520
2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155838065

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid (CID 127023690) is (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H]3CCC[C@@]3(COCC3CC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is ZFQISAOKDKBCLI-PPPUBMIESA-N. The full InChI is InChI=1S/C17H27N3O.C2HF3O2/c1-19-8-15(7-18-19)9-20-10-16-3-2-6-17(16,12-20)13-21-11-14-4-5-14;3-2(4,5)1(6)7/h7-8,14,16H,2-6,9-13H2,1H3;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 403.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).