[4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine

C28H32FN5O — CID 134291925

IUPAC[4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine
SMILES[H]/N=C/N1C(=C)C2C=CC=CC(F)=C2C1C1CCN(c2ccc(-c3cnn(CCOC)c3)cc2)CC1
InChIInChI=1S/C28H32FN5O/c1-20-25-5-3-4-6-26(29)27(25)28(34(20)19-30)22-11-13-32(14-12-22)24-9-7-21(8-10-24)23-17-31-33(18-23)15-16-35-2/h3-10,17-19,22,25,28,30H,1,11-16H2,2H3/b30-19+
InChIKeyOIMBRNIEECKBBO-NDZAJKAJSA-N
MW473.60 g/mol
LogP5.18
Rot. Bonds7

About [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine

[4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine (PubChem CID 134291925) has the molecular formula C28H32FN5O and a molecular weight of 473.60 g/mol. Its IUPAC name is [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine.

Molecular Properties

Compound Name[4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine
PubChem CID134291925
Molecular FormulaC28H32FN5O
Molecular Weight473.60 g/mol
Exact Mass473.26
IUPAC Name[4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine
SMILES[H]/N=C/N1C(=C)C2C=CC=CC(F)=C2C1C1CCN(c2ccc(-c3cnn(CCOC)c3)cc2)CC1
InChIInChI=1S/C28H32FN5O/c1-20-25-5-3-4-6-26(29)27(25)28(34(20)19-30)22-11-13-32(14-12-22)24-9-7-21(8-10-24)23-17-31-33(18-23)15-16-35-2/h3-10,17-19,22,25,28,30H,1,11-16H2,2H3/b30-19+
InChIKeyOIMBRNIEECKBBO-NDZAJKAJSA-N
XLogP5.18
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-[(E)-2-(3-morpholin-4-ylphenyl)ethenyl]pyridazin-3-imine
CID 126607462
4-[4-[1-[3-(3-Fluoropyrrolidin-1-yl)phenyl]-3-propan-2-ylpyrazol-4-yl]phenyl]morpholine
CID 138707904
1-[5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398628
1-[5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091156
5-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxolan-3-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
CID 145092260
1-acetyl-N-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 148261913
3-Fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline
CID 150699520
3-Fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
CID 152729266
2-fluoro-4-(4H-imidazol-4-yl)-1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidine
CID 153960775
N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 28346701
N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 28346703

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine?
The IUPAC name of [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine (CID 134291925) is [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine.
What is the SMILES notation for [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine?
The canonical SMILES for [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine is [H]/N=C/N1C(=C)C2C=CC=CC(F)=C2C1C1CCN(c2ccc(-c3cnn(CCOC)c3)cc2)CC1.
What is the InChIKey of [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine?
The InChIKey is OIMBRNIEECKBBO-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H32FN5O/c1-20-25-5-3-4-6-26(29)27(25)28(34(20)19-30)22-11-13-32(14-12-22)24-9-7-21(8-10-24)23-17-31-33(18-23)15-16-35-2/h3-10,17-19,22,25,28,30H,1,11-16H2,2H3/b30-19+.
What are the key properties of [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine?
[4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine has a molecular weight of 473.60 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine is sourced from PubChem (CID 134291925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).