[4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H27F4N6O7P — CID 169140921

IUPAC[4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCn1nc(OCC(F)(F)F)cc1C(=O)Nc1cc(C2CC(F)C(OC(=O)NC3(C)CC3)C2)nn1COP(O)O
InChIInChI=1S/C21H27F4N6O7P/c1-20(3-4-20)27-19(33)38-15-6-11(5-12(15)22)13-7-16(31(28-13)10-37-39(34)35)26-18(32)14-8-17(29-30(14)2)36-9-21(23,24)25/h7-8,11-12,15,34-35H,3-6,9-10H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyZFSNZXGCWLDDMR-UHFFFAOYSA-N
MW582.45 g/mol
LogP2.86
Rot. Bonds10

About [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169140921) has the molecular formula C21H27F4N6O7P and a molecular weight of 582.45 g/mol. Its IUPAC name is [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID169140921
Molecular FormulaC21H27F4N6O7P
Molecular Weight582.45 g/mol
Exact Mass582.16
IUPAC Name[4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCn1nc(OCC(F)(F)F)cc1C(=O)Nc1cc(C2CC(F)C(OC(=O)NC3(C)CC3)C2)nn1COP(O)O
InChIInChI=1S/C21H27F4N6O7P/c1-20(3-4-20)27-19(33)38-15-6-11(5-12(15)22)13-7-16(31(28-13)10-37-39(34)35)26-18(32)14-8-17(29-30(14)2)36-9-21(23,24)25/h7-8,11-12,15,34-35H,3-6,9-10H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyZFSNZXGCWLDDMR-UHFFFAOYSA-N
XLogP2.86
TPSA161.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142662
[3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 169143126
[3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[1-methyl-3-(trifluoromethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
CID 170107002
[(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142851
[(1R,2R,4S)-2-fluoro-4-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169141951
[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141808
[(1S,2R,4S)-4-[1-tert-butyl-5-[[3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-methylcyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169143198
[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142117
[(1R,3S)-3-[1-tert-butyl-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616458
[3-(3-fluoro-4-methylcyclopentyl)-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 169141788
[5-[1-tert-butyl-5-[[1-methyl-3-(trifluoromethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-3-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164880112
[(1S,2R,4R)-2-fluoro-4-[3-[[2-(trifluoromethoxy)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142858

Frequently Asked Questions

What is the IUPAC name of [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169140921) is [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is Cn1nc(OCC(F)(F)F)cc1C(=O)Nc1cc(C2CC(F)C(OC(=O)NC3(C)CC3)C2)nn1COP(O)O.
What is the InChIKey of [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is ZFSNZXGCWLDDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N6O7P/c1-20(3-4-20)27-19(33)38-15-6-11(5-12(15)22)13-7-16(31(28-13)10-37-39(34)35)26-18(32)14-8-17(29-30(14)2)36-9-21(23,24)25/h7-8,11-12,15,34-35H,3-6,9-10H2,1-2H3,(H,26,32)(H,27,33).
What are the key properties of [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
[4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 582.45 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169140921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).