[(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

C26H36F2N6O4 — CID 169143198

IUPAC[(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
SMILESC[C@@H]1C[C@H](c2cc(NC(=O)c3cc(OCC(F)F)nn3C)n(C(C)(C)C)n2)C[C@@H]1OC(=O)NC12CC(C1)C2
InChIInChI=1S/C26H36F2N6O4/c1-14-6-16(7-19(14)38-24(36)30-26-10-15(11-26)12-26)17-8-21(34(31-17)25(2,3)4)29-23(35)18-9-22(32-33(18)5)37-13-20(27)28/h8-9,14-16,19-20H,6-7,10-13H2,1-5H3,(H,29,35)(H,30,36)/t14-,15?,16+,19+,26?/m1/s1
InChIKeyAHIOYIWCVAXELA-WTMBAEPDSA-N
MW534.61 g/mol
LogP4.43
Rot. Bonds8

About [(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

[(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 (PubChem CID 169143198) has the molecular formula C26H36F2N6O4 and a molecular weight of 534.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169143198
Molecular FormulaC26H36F2N6O4
Molecular Weight534.61 g/mol
Exact Mass534.28
IUPAC Name[(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
SMILESC[C@@H]1C[C@H](c2cc(NC(=O)c3cc(OCC(F)F)nn3C)n(C(C)(C)C)n2)C[C@@H]1OC(=O)NC12CC(C1)C2
InChIInChI=1S/C26H36F2N6O4/c1-14-6-16(7-19(14)38-24(36)30-26-10-15(11-26)12-26)17-8-21(34(31-17)25(2,3)4)29-23(35)18-9-22(32-33(18)5)37-13-20(27)28/h8-9,14-16,19-20H,6-7,10-13H2,1-5H3,(H,29,35)(H,30,36)/t14-,15?,16+,19+,26?/m1/s1
InChIKeyAHIOYIWCVAXELA-WTMBAEPDSA-N
XLogP4.43
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1C[C@H](c2cc(NC(=O)c3cc(OCC(F)F)nn3C)n(C(C)(C)C)n2)C[C@@H]1OC(=O)NC12CC(C1)C2.
What is the InChIKey of [(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?
The InChIKey is AHIOYIWCVAXELA-WTMBAEPDSA-N. The full InChI is InChI=1S/C26H36F2N6O4/c1-14-6-16(7-19(14)38-24(36)30-26-10-15(11-26)12-26)17-8-21(34(31-17)25(2,3)4)29-23(35)18-9-22(32-33(18)5)37-13-20(27)28/h8-9,14-16,19-20H,6-7,10-13H2,1-5H3,(H,29,35)(H,30,36)/t14-,15?,16+,19+,26?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169143198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).