tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate

C22H28F3N3O3 — CID 68685858

IUPACtert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
SMILESCn1nc(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)c(CO)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H28F3N3O3/c1-22(2,3)31-21(30)28(17-6-5-14(23)10-17)11-19-18(12-29)20(27(4)26-19)13-7-15(24)9-16(25)8-13/h7-9,14,17,29H,5-6,10-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyKFADGUGMFNCIEB-PBHICJAKSA-N
MW439.48 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate

tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate (PubChem CID 68685858) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
PubChem CID68685858
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
SMILESCn1nc(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)c(CO)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H28F3N3O3/c1-22(2,3)31-21(30)28(17-6-5-14(23)10-17)11-19-18(12-29)20(27(4)26-19)13-7-15(24)9-16(25)8-13/h7-9,14,17,29H,5-6,10-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyKFADGUGMFNCIEB-PBHICJAKSA-N
XLogP4.49
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3R)-N-((5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45273546
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
CID 68681737
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate
CID 68683229
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
CID 68683772
tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118561350
Tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 126676796
tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138471635
tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate
CID 168841708
Tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
CID 178145423
tert-butyl N-[1-[5-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate
CID 178524650
Benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
CID 77305789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate (CID 68685858) is tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate is Cn1nc(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)c(CO)c1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The InChIKey is KFADGUGMFNCIEB-PBHICJAKSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-22(2,3)31-21(30)28(17-6-5-14(23)10-17)11-19-18(12-29)20(27(4)26-19)13-7-15(24)9-16(25)8-13/h7-9,14,17,29H,5-6,10-12H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate has a molecular weight of 439.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate is sourced from PubChem (CID 68685858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).