[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

C21H30F3N7O3 — CID 154616811

IUPAC[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3ccnn3CCN(C)C)n[nH]2)C1
InChIInChI=1S/C21H30F3N7O3/c1-13(12-21(22,23)24)26-20(33)34-15-5-4-14(10-15)16-11-18(29-28-16)27-19(32)17-6-7-25-31(17)9-8-30(2)3/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,26,33)(H2,27,28,29,32)/t13?,14-,15+/m0/s1
InChIKeySYAZCJJGWHUJNE-NOYMGPGASA-N
MW485.51 g/mol
LogP3.12
Rot. Bonds9

About [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154616811) has the molecular formula C21H30F3N7O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154616811
Molecular FormulaC21H30F3N7O3
Molecular Weight485.51 g/mol
Exact Mass485.24
IUPAC Name[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3ccnn3CCN(C)C)n[nH]2)C1
InChIInChI=1S/C21H30F3N7O3/c1-13(12-21(22,23)24)26-20(33)34-15-5-4-14(10-15)16-11-18(29-28-16)27-19(32)17-6-7-25-31(17)9-8-30(2)3/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,26,33)(H2,27,28,29,32)/t13?,14-,15+/m0/s1
InChIKeySYAZCJJGWHUJNE-NOYMGPGASA-N
XLogP3.12
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154616811) is [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is CC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3ccnn3CCN(C)C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is SYAZCJJGWHUJNE-NOYMGPGASA-N. The full InChI is InChI=1S/C21H30F3N7O3/c1-13(12-21(22,23)24)26-20(33)34-15-5-4-14(10-15)16-11-18(29-28-16)27-19(32)17-6-7-25-31(17)9-8-30(2)3/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,26,33)(H2,27,28,29,32)/t13?,14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 485.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).