[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

C34H43F4N6O10P — CID 170107002

IUPAC[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
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCn2nc([C@H]3C[C@@H](F)[C@@H](OC(=O)NC4(C)CC4)C3)cc2NC(=O)c2cc(COC(F)(F)F)nn2C)c(OP(=O)(O)O)c1
InChIInChI=1S/C34H43F4N6O10P/c1-18-9-19(2)29(26(10-18)54-55(48,49)50)32(3,4)15-28(45)51-17-44-27(39-30(46)24-13-21(41-43(24)6)16-52-34(36,37)38)14-23(42-44)20-11-22(35)25(12-20)53-31(47)40-33(5)7-8-33/h9-10,13-14,20,22,25H,7-8,11-12,15-17H2,1-6H3,(H,39,46)(H,40,47)(H2,48,49,50)/t20-,22+,25-/m0/s1
InChIKeyXOWCNBGDHSKIDP-HOKHCIIBSA-N
MW802.72 g/mol
LogP5.73
Rot. Bonds14

About [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

[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 (PubChem CID 170107002) has the molecular formula C34H43F4N6O10P and a molecular weight of 802.72 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170107002
Molecular FormulaC34H43F4N6O10P
Molecular Weight802.72 g/mol
Exact Mass802.27
IUPAC Name[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
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCn2nc([C@H]3C[C@@H](F)[C@@H](OC(=O)NC4(C)CC4)C3)cc2NC(=O)c2cc(COC(F)(F)F)nn2C)c(OP(=O)(O)O)c1
InChIInChI=1S/C34H43F4N6O10P/c1-18-9-19(2)29(26(10-18)54-55(48,49)50)32(3,4)15-28(45)51-17-44-27(39-30(46)24-13-21(41-43(24)6)16-52-34(36,37)38)14-23(42-44)20-11-22(35)25(12-20)53-31(47)40-33(5)7-8-33/h9-10,13-14,20,22,25H,7-8,11-12,15-17H2,1-6H3,(H,39,46)(H,40,47)(H2,48,49,50)/t20-,22+,25-/m0/s1
InChIKeyXOWCNBGDHSKIDP-HOKHCIIBSA-N
XLogP5.73
TPSA205.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.72
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C)c(C(C)(C)CC(=O)OCn2nc([C@H]3C[C@@H](F)[C@@H](OC(=O)NC4(C)CC4)C3)cc2NC(=O)c2cc(COC(F)(F)F)nn2C)c(OP(=O)(O)O)c1.
What is the InChIKey of [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?
The InChIKey is XOWCNBGDHSKIDP-HOKHCIIBSA-N. The full InChI is InChI=1S/C34H43F4N6O10P/c1-18-9-19(2)29(26(10-18)54-55(48,49)50)32(3,4)15-28(45)51-17-44-27(39-30(46)24-13-21(41-43(24)6)16-52-34(36,37)38)14-23(42-44)20-11-22(35)25(12-20)53-31(47)40-33(5)7-8-33/h9-10,13-14,20,22,25H,7-8,11-12,15-17H2,1-6H3,(H,39,46)(H,40,47)(H2,48,49,50)/t20-,22+,25-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 802.72 g/mol, XLogP of 5.73, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170107002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).