[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C44H45F4N7O4 — CID 139543359

IUPAC[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C44H45F4N7O4/c1-6-27-14-11-15-28(7-2)38(27)55-39(32-24-54(19-17-34(32)53-55)41-50-22-30(23-51-41)44(46,47)48)36-31-16-18-49-37(31)29(21-33(36)45)25-58-40(56)35(20-26-12-9-8-10-13-26)52-42(57)59-43(3,4)5/h8-16,18,21-23,35,49H,6-7,17,19-20,24-25H2,1-5H3,(H,52,57)/t35-/m0/s1
InChIKeyRZGVMCKWZMLDPP-DHUJRADRSA-N
MW811.88 g/mol
LogP8.84
Rot. Bonds11

About [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 139543359) has the molecular formula C44H45F4N7O4 and a molecular weight of 811.88 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID139543359
Molecular FormulaC44H45F4N7O4
Molecular Weight811.88 g/mol
Exact Mass811.35
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C44H45F4N7O4/c1-6-27-14-11-15-28(7-2)38(27)55-39(32-24-54(19-17-34(32)53-55)41-50-22-30(23-51-41)44(46,47)48)36-31-16-18-49-37(31)29(21-33(36)45)25-58-40(56)35(20-26-12-9-8-10-13-26)52-42(57)59-43(3,4)5/h8-16,18,21-23,35,49H,6-7,17,19-20,24-25H2,1-5H3,(H,52,57)/t35-/m0/s1
InChIKeyRZGVMCKWZMLDPP-DHUJRADRSA-N
XLogP8.84
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.88
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 139543359) is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is RZGVMCKWZMLDPP-DHUJRADRSA-N. The full InChI is InChI=1S/C44H45F4N7O4/c1-6-27-14-11-15-28(7-2)38(27)55-39(32-24-54(19-17-34(32)53-55)41-50-22-30(23-51-41)44(46,47)48)36-31-16-18-49-37(31)29(21-33(36)45)25-58-40(56)35(20-26-12-9-8-10-13-26)52-42(57)59-43(3,4)5/h8-16,18,21-23,35,49H,6-7,17,19-20,24-25H2,1-5H3,(H,52,57)/t35-/m0/s1.
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 811.88 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 139543359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).