[1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate

C34H38F4N6O5S — CID 175021449

IUPAC[1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
SMILESCc1c(F)c(NS(=O)(=O)CCC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(OC(N)=O)(C(C)(C)C)CC2)n1
InChIInChI=1S/C34H38F4N6O5S/c1-20-26(35)27(44-50(46,47)19-16-34(36,37)38)22-8-5-6-9-23(22)28(20)48-29-24(10-7-17-40-29)25-13-18-41-31(43-25)42-21-11-14-33(15-12-21,32(2,3)4)49-30(39)45/h5-10,13,17-18,21,44H,11-12,14-16,19H2,1-4H3,(H2,39,45)(H,41,42,43)
InChIKeyDQGGUDMBAFILIA-UHFFFAOYSA-N
MW718.77 g/mol
LogP7.86
Rot. Bonds10

About [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate

[1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate (PubChem CID 175021449) has the molecular formula C34H38F4N6O5S and a molecular weight of 718.77 g/mol. Its IUPAC name is [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
PubChem CID175021449
Molecular FormulaC34H38F4N6O5S
Molecular Weight718.77 g/mol
Exact Mass718.26
IUPAC Name[1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
SMILESCc1c(F)c(NS(=O)(=O)CCC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(OC(N)=O)(C(C)(C)C)CC2)n1
InChIInChI=1S/C34H38F4N6O5S/c1-20-26(35)27(44-50(46,47)19-16-34(36,37)38)22-8-5-6-9-23(22)28(20)48-29-24(10-7-17-40-29)25-13-18-41-31(43-25)42-21-11-14-33(15-12-21,32(2,3)4)49-30(39)45/h5-10,13,17-18,21,44H,11-12,14-16,19H2,1-4H3,(H2,39,45)(H,41,42,43)
InChIKeyDQGGUDMBAFILIA-UHFFFAOYSA-N
XLogP7.86
TPSA158.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate with MolForge

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Related Compounds

3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride
CID 135328838
tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 140912815
N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
CID 165072045
tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912580
3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327148
2-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
CID 135328766
tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 140912524
2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
CID 135327102
tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135328309
3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135328268
tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156701920
3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 135327808

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
The IUPAC name of [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate (CID 175021449) is [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate.
What is the SMILES notation for [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
The canonical SMILES for [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate is Cc1c(F)c(NS(=O)(=O)CCC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(OC(N)=O)(C(C)(C)C)CC2)n1.
What is the InChIKey of [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
The InChIKey is DQGGUDMBAFILIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N6O5S/c1-20-26(35)27(44-50(46,47)19-16-34(36,37)38)22-8-5-6-9-23(22)28(20)48-29-24(10-7-17-40-29)25-13-18-41-31(43-25)42-21-11-14-33(15-12-21,32(2,3)4)49-30(39)45/h5-10,13,17-18,21,44H,11-12,14-16,19H2,1-4H3,(H2,39,45)(H,41,42,43).
What are the key properties of [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
[1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate has a molecular weight of 718.77 g/mol, XLogP of 7.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate is sourced from PubChem (CID 175021449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).