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

C32H34F3N3O3 — CID 58882502

IUPACethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1ccc(F)cc1
InChIInChI=1S/C32H34F3N3O3/c1-2-41-32(40)27-19-9-10-20(16-19)28(27)36-31(39)29-24-6-4-3-5-21(15-18-7-11-22(33)12-8-18)30(24)38(37-29)26-14-13-23(34)17-25(26)35/h7-8,11-14,17,19-21,27-28H,2-6,9-10,15-16H2,1H3,(H,36,39)/t19?,20?,21?,27-,28+/m1/s1
InChIKeyMQAOILSZHBBTOI-GQXFROSMSA-N
MW565.64 g/mol
LogP6.05
Rot. Bonds7

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

ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58882502) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58882502
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Nameethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1ccc(F)cc1
InChIInChI=1S/C32H34F3N3O3/c1-2-41-32(40)27-19-9-10-20(16-19)28(27)36-31(39)29-24-6-4-3-5-21(15-18-7-11-22(33)12-8-18)30(24)38(37-29)26-14-13-23(34)17-25(26)35/h7-8,11-14,17,19-21,27-28H,2-6,9-10,15-16H2,1H3,(H,36,39)/t19?,20?,21?,27-,28+/m1/s1
InChIKeyMQAOILSZHBBTOI-GQXFROSMSA-N
XLogP6.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 58882502) is ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1ccc(F)cc1.
What is the InChIKey of ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MQAOILSZHBBTOI-GQXFROSMSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-2-41-32(40)27-19-9-10-20(16-19)28(27)36-31(39)29-24-6-4-3-5-21(15-18-7-11-22(33)12-8-18)30(24)38(37-29)26-14-13-23(34)17-25(26)35/h7-8,11-14,17,19-21,27-28H,2-6,9-10,15-16H2,1H3,(H,36,39)/t19?,20?,21?,27-,28+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 565.64 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58882502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).