[(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

C20H26F4N6O4 — CID 169142117

IUPAC[(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
SMILESCC(C)NC(=O)O[C@H]1C[C@@H](c2cc(NC(=O)c3cc(COCC(F)(F)F)nn3C)n[nH]2)C[C@H]1F
InChIInChI=1S/C20H26F4N6O4/c1-10(2)25-19(32)34-16-5-11(4-13(16)21)14-7-17(28-27-14)26-18(31)15-6-12(29-30(15)3)8-33-9-20(22,23)24/h6-7,10-11,13,16H,4-5,8-9H2,1-3H3,(H,25,32)(H2,26,27,28,31)/t11-,13+,16-/m0/s1
InChIKeyMCAPEDJYFMLUJV-GHJWDPDVSA-N
MW490.46 g/mol
LogP3.19
Rot. Bonds8

About [(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

[(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 (PubChem CID 169142117) has the molecular formula C20H26F4N6O4 and a molecular weight of 490.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169142117
Molecular FormulaC20H26F4N6O4
Molecular Weight490.46 g/mol
Exact Mass490.20
IUPAC Name[(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
SMILESCC(C)NC(=O)O[C@H]1C[C@@H](c2cc(NC(=O)c3cc(COCC(F)(F)F)nn3C)n[nH]2)C[C@H]1F
InChIInChI=1S/C20H26F4N6O4/c1-10(2)25-19(32)34-16-5-11(4-13(16)21)14-7-17(28-27-14)26-18(31)15-6-12(29-30(15)3)8-33-9-20(22,23)24/h6-7,10-11,13,16H,4-5,8-9H2,1-3H3,(H,25,32)(H2,26,27,28,31)/t11-,13+,16-/m0/s1
InChIKeyMCAPEDJYFMLUJV-GHJWDPDVSA-N
XLogP3.19
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
[(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
[(1R,2R,3R)-2-fluoro-3-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142938
[(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
[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-(methoxymethyl)-1-methyl-N-[5-[(1S,5R)-6-(propan-2-ylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
CID 170073507
N-[5-[(1S,3S,4R)-3-fluoro-4-(4-propan-2-ylpyridazin-3-yl)oxycyclopentyl]-1H-pyrazol-3-yl]-3-(methoxymethyl)-1-methylpyrazole-5-carboxamide
CID 169143537
3-(methoxymethyl)-1-methyl-N-[5-[3-[2-oxo-2-(propan-2-ylamino)ethyl]cyclobutyl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
CID 164879753
[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141794
[(1S,2R,4R)-2-fluoro-4-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169143416
[(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid
CID 175931390
[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071152

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)NC(=O)O[C@H]1C[C@@H](c2cc(NC(=O)c3cc(COCC(F)(F)F)nn3C)n[nH]2)C[C@H]1F.
What is the InChIKey of [(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?
The InChIKey is MCAPEDJYFMLUJV-GHJWDPDVSA-N. The full InChI is InChI=1S/C20H26F4N6O4/c1-10(2)25-19(32)34-16-5-11(4-13(16)21)14-7-17(28-27-14)26-18(31)15-6-12(29-30(15)3)8-33-9-20(22,23)24/h6-7,10-11,13,16H,4-5,8-9H2,1-3H3,(H,25,32)(H2,26,27,28,31)/t11-,13+,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 490.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169142117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).