(1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C26H29FN4O2 — CID 26320376

IUPAC(1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4c(C)nn(-c5ccc(F)cc5)c4C)N4CCC[C@@]34C2=O)o1
InChIInChI=1S/C26H29FN4O2/c1-16-5-10-22(33-16)15-29-14-19-13-23(30-12-4-11-26(19,30)25(29)32)24-17(2)28-31(18(24)3)21-8-6-20(27)7-9-21/h5-10,19,23H,4,11-15H2,1-3H3/t19-,23-,26-/m0/s1
InChIKeyYWVZMXCGZCOSIJ-CZZAQMAHSA-N
MW448.54 g/mol
LogP4.47
Rot. Bonds4

About (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 26320376) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID26320376
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4c(C)nn(-c5ccc(F)cc5)c4C)N4CCC[C@@]34C2=O)o1
InChIInChI=1S/C26H29FN4O2/c1-16-5-10-22(33-16)15-29-14-19-13-23(30-12-4-11-26(19,30)25(29)32)24-17(2)28-31(18(24)3)21-8-6-20(27)7-9-21/h5-10,19,23H,4,11-15H2,1-3H3/t19-,23-,26-/m0/s1
InChIKeyYWVZMXCGZCOSIJ-CZZAQMAHSA-N
XLogP4.47
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Related Compounds

N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 86266458
4-(4-Fluorophenyl)-5-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 124080569
N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 147024804
2-[3-(4-Fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydrofuro[2,3-c]pyrrol-5-yl)ethanone
CID 152801289
N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 158133038
N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 161056499
1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18135645
1-(4-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18137563
1-(4-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24638829
1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24660256
1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25672316
1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 32407471

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 26320376) is (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccc(CN2C[C@@H]3C[C@@H](c4c(C)nn(-c5ccc(F)cc5)c4C)N4CCC[C@@]34C2=O)o1.
What is the InChIKey of (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is YWVZMXCGZCOSIJ-CZZAQMAHSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-16-5-10-22(33-16)15-29-14-19-13-23(30-12-4-11-26(19,30)25(29)32)24-17(2)28-31(18(24)3)21-8-6-20(27)7-9-21/h5-10,19,23H,4,11-15H2,1-3H3/t19-,23-,26-/m0/s1.
What are the key properties of (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 448.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 26320376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).