tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

C26H31ClFN5O4 — CID 146561925

IUPACtert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCOc1ccc(-n2cc(-c3ncnc(Cl)c3OCC3CCC(NC(=O)OC(C)(C)C)CC3)cn2)cc1F
InChIInChI=1S/C26H31ClFN5O4/c1-26(2,3)37-25(34)32-18-7-5-16(6-8-18)14-36-23-22(29-15-30-24(23)27)17-12-31-33(13-17)19-9-10-21(35-4)20(28)11-19/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,32,34)
InChIKeyVVARVVOQOADLNC-UHFFFAOYSA-N
MW532.02 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (PubChem CID 146561925) has the molecular formula C26H31ClFN5O4 and a molecular weight of 532.02 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
PubChem CID146561925
Molecular FormulaC26H31ClFN5O4
Molecular Weight532.02 g/mol
Exact Mass531.20
IUPAC Nametert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCOc1ccc(-n2cc(-c3ncnc(Cl)c3OCC3CCC(NC(=O)OC(C)(C)C)CC3)cn2)cc1F
InChIInChI=1S/C26H31ClFN5O4/c1-26(2,3)37-25(34)32-18-7-5-16(6-8-18)14-36-23-22(29-15-30-24(23)27)17-12-31-33(13-17)19-9-10-21(35-4)20(28)11-19/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,32,34)
InChIKeyVVARVVOQOADLNC-UHFFFAOYSA-N
XLogP5.59
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 146561700
tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 147157776
tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 146561895
tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate
CID 146561883
[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
CID 146502667
tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate
CID 86709080
tert-butyl N-[4-[(6-fluoro-4-methyl-3-oxoquinoxalin-5-yl)oxymethyl]cyclohexyl]carbamate
CID 91339553
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 86666012
[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
CID 146502523
tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
CID 123401853
tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate
CID 142991989

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (CID 146561925) is tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is COc1ccc(-n2cc(-c3ncnc(Cl)c3OCC3CCC(NC(=O)OC(C)(C)C)CC3)cn2)cc1F.
What is the InChIKey of tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The InChIKey is VVARVVOQOADLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O4/c1-26(2,3)37-25(34)32-18-7-5-16(6-8-18)14-36-23-22(29-15-30-24(23)27)17-12-31-33(13-17)19-9-10-21(35-4)20(28)11-19/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate has a molecular weight of 532.02 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is sourced from PubChem (CID 146561925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).