benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C39H34F3N5O5 — CID 142783293

IUPACbenzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(C2CNCCN2C(=O)OCc2ccccc2)c(C(F)(F)F)c1)c1cccc2c(Oc3ccnc(NC(=O)C4CC4)c3)cccc12
InChIInChI=1S/C39H34F3N5O5/c40-39(41,42)32-20-26(14-15-31(32)33-22-43-18-19-47(33)38(50)51-23-24-6-2-1-3-7-24)45-37(49)30-10-4-9-29-28(30)8-5-11-34(29)52-27-16-17-44-35(21-27)46-36(48)25-12-13-25/h1-11,14-17,20-21,25,33,43H,12-13,18-19,22-23H2,(H,45,49)(H,44,46,48)
InChIKeyWBJYMRWMPKPWAO-UHFFFAOYSA-N
MW709.73 g/mol
LogP7.93
Rot. Bonds9

About benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 142783293) has the molecular formula C39H34F3N5O5 and a molecular weight of 709.73 g/mol. Its IUPAC name is benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID142783293
Molecular FormulaC39H34F3N5O5
Molecular Weight709.73 g/mol
Exact Mass709.25
IUPAC Namebenzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(C2CNCCN2C(=O)OCc2ccccc2)c(C(F)(F)F)c1)c1cccc2c(Oc3ccnc(NC(=O)C4CC4)c3)cccc12
InChIInChI=1S/C39H34F3N5O5/c40-39(41,42)32-20-26(14-15-31(32)33-22-43-18-19-47(33)38(50)51-23-24-6-2-1-3-7-24)45-37(49)30-10-4-9-29-28(30)8-5-11-34(29)52-27-16-17-44-35(21-27)46-36(48)25-12-13-25/h1-11,14-17,20-21,25,33,43H,12-13,18-19,22-23H2,(H,45,49)(H,44,46,48)
InChIKeyWBJYMRWMPKPWAO-UHFFFAOYSA-N
XLogP7.93
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.73
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Risimtinib
CID 145351764
Benzamide,3-(1-amino-1-methylethyl)-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoromethyl)-
CID 50992247
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide
CID 67406169
3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 46847263
Benzamide,3-[(dimethylamino)methyl]-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoroMethyl)-
CID 50990961
7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-N-[3-[(isopropylamino)methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355459
3-[(methylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl}-5-(trifluoromethyl)benzamide
CID 51355461
3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
CID 68513796
3-(2-aminopropan-2-yl)-N-[7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
CID 75596779
ML 786 dihydrochloride
CID 90488999
N-methyl-6-[[2-[[4-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351737

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 142783293) is benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is O=C(Nc1ccc(C2CNCCN2C(=O)OCc2ccccc2)c(C(F)(F)F)c1)c1cccc2c(Oc3ccnc(NC(=O)C4CC4)c3)cccc12.
What is the InChIKey of benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is WBJYMRWMPKPWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3N5O5/c40-39(41,42)32-20-26(14-15-31(32)33-22-43-18-19-47(33)38(50)51-23-24-6-2-1-3-7-24)45-37(49)30-10-4-9-29-28(30)8-5-11-34(29)52-27-16-17-44-35(21-27)46-36(48)25-12-13-25/h1-11,14-17,20-21,25,33,43H,12-13,18-19,22-23H2,(H,45,49)(H,44,46,48).
What are the key properties of benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 709.73 g/mol, XLogP of 7.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142783293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).