tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate

C30H35F4N5O6 — CID 90156039

IUPACtert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate
SMILESCOCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OC3CN(C(=O)OC(C)(C)C)CC3F)nn2-c2ccccc2)c1
InChIInChI=1S/C30H35F4N5O6/c1-18-25(36-27(40)35-14-20-13-19(17-42-5)11-12-23(20)44-30(32,33)34)39(21-9-7-6-8-10-21)37-26(18)43-24-16-38(15-22(24)31)28(41)45-29(2,3)4/h6-13,22,24H,14-17H2,1-5H3,(H2,35,36,40)
InChIKeyHHCVCHWRMQVJOG-UHFFFAOYSA-N
MW637.63 g/mol
LogP5.88
Rot. Bonds9

About tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90156039) has the molecular formula C30H35F4N5O6 and a molecular weight of 637.63 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate
PubChem CID90156039
Molecular FormulaC30H35F4N5O6
Molecular Weight637.63 g/mol
Exact Mass637.25
IUPAC Nametert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate
SMILESCOCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OC3CN(C(=O)OC(C)(C)C)CC3F)nn2-c2ccccc2)c1
InChIInChI=1S/C30H35F4N5O6/c1-18-25(36-27(40)35-14-20-13-19(17-42-5)11-12-23(20)44-30(32,33)34)39(21-9-7-6-8-10-21)37-26(18)43-24-16-38(15-22(24)31)28(41)45-29(2,3)4/h6-13,22,24H,14-17H2,1-5H3,(H2,35,36,40)
InChIKeyHHCVCHWRMQVJOG-UHFFFAOYSA-N
XLogP5.88
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate
CID 90155834
1-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
CID 90165393
1-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
CID 90155950
1-[3-(3-aminocyclobutyl)oxy-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
CID 90155861
1-[3-(2,3-dihydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea
CID 122530460
tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 90155970
1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea
CID 90156123
1-[3-(2-hydroxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-methylphenyl]methyl]urea
CID 122547251
1-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 90156075
acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 162314046
1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 159992564
carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea
CID 160659974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate (CID 90156039) is tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate is COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OC3CN(C(=O)OC(C)(C)C)CC3F)nn2-c2ccccc2)c1.
What is the InChIKey of tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is HHCVCHWRMQVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N5O6/c1-18-25(36-27(40)35-14-20-13-19(17-42-5)11-12-23(20)44-30(32,33)34)39(21-9-7-6-8-10-21)37-26(18)43-24-16-38(15-22(24)31)28(41)45-29(2,3)4/h6-13,22,24H,14-17H2,1-5H3,(H2,35,36,40).
What are the key properties of tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 637.63 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90156039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).