ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate

C33H44FN3O3 — CID 25024422

IUPACethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C)(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C33H44FN3O3/c1-3-40-32(39)27-23-16-17-33(2,20-23)30(27)35-31(38)28-26-15-8-7-11-22(18-21-10-9-12-24(34)19-21)29(26)37(36-28)25-13-5-4-6-14-25/h9-10,12,19,22-23,25,27,30H,3-8,11,13-18,20H2,1-2H3,(H,35,38)/t22?,23?,27-,30-,33?/m0/s1
InChIKeyAHPOKUDFJTYHIO-JHIZIOEISA-N
MW549.73 g/mol
LogP6.68
Rot. Bonds7

About ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate

ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 25024422) has the molecular formula C33H44FN3O3 and a molecular weight of 549.73 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID25024422
Molecular FormulaC33H44FN3O3
Molecular Weight549.73 g/mol
Exact Mass549.34
IUPAC Nameethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C)(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C33H44FN3O3/c1-3-40-32(39)27-23-16-17-33(2,20-23)30(27)35-31(38)28-26-15-8-7-11-22(18-21-10-9-12-24(34)19-21)29(26)37(36-28)25-13-5-4-6-14-25/h9-10,12,19,22-23,25,27,30H,3-8,11,13-18,20H2,1-2H3,(H,35,38)/t22?,23?,27-,30-,33?/m0/s1
InChIKeyAHPOKUDFJTYHIO-JHIZIOEISA-N
XLogP6.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 25024422) is ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(C)(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1.
What is the InChIKey of ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AHPOKUDFJTYHIO-JHIZIOEISA-N. The full InChI is InChI=1S/C33H44FN3O3/c1-3-40-32(39)27-23-16-17-33(2,20-23)30(27)35-31(38)28-26-15-8-7-11-22(18-21-10-9-12-24(34)19-21)29(26)37(36-28)25-13-5-4-6-14-25/h9-10,12,19,22-23,25,27,30H,3-8,11,13-18,20H2,1-2H3,(H,35,38)/t22?,23?,27-,30-,33?/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate?
ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 549.73 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 25024422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).