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

C21H30F3N7O3 — CID 155025520

IUPAC[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid
SMILESCC(CC(F)(F)F)N(C(=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)31(20(33)34)15-5-4-14(10-15)16-11-18(28-27-16)26-19(32)17-6-7-25-30(17)9-8-29(2)3/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,33,34)(H2,26,27,28,32)/t13?,14-,15+/m0/s1
InChIKeyPIEQZLBPDKZNCJ-NOYMGPGASA-N
MW485.51 g/mol
LogP3.38
Rot. Bonds9

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

[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid (PubChem CID 155025520) 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]-(4,4,4-trifluorobutan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid
PubChem CID155025520
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]-(4,4,4-trifluorobutan-2-yl)carbamic acid
SMILESCC(CC(F)(F)F)N(C(=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)31(20(33)34)15-5-4-14(10-15)16-11-18(28-27-16)26-19(32)17-6-7-25-30(17)9-8-29(2)3/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,33,34)(H2,26,27,28,32)/t13?,14-,15+/m0/s1
InChIKeyPIEQZLBPDKZNCJ-NOYMGPGASA-N
XLogP3.38
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-(4,4,4-trifluorobutan-2-yl)carbamic acid?
The IUPAC name of [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid (CID 155025520) is [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid?
The canonical SMILES for [(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid is CC(CC(F)(F)F)N(C(=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]-(4,4,4-trifluorobutan-2-yl)carbamic acid?
The InChIKey is PIEQZLBPDKZNCJ-NOYMGPGASA-N. The full InChI is InChI=1S/C21H30F3N7O3/c1-13(12-21(22,23)24)31(20(33)34)15-5-4-14(10-15)16-11-18(28-27-16)26-19(32)17-6-7-25-30(17)9-8-29(2)3/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,33,34)(H2,26,27,28,32)/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]-(4,4,4-trifluorobutan-2-yl)carbamic acid?
[(1R,3S)-3-[3-[[2-[2-(dimethylamino)ethyl]pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-(4,4,4-trifluorobutan-2-yl)carbamic acid has a molecular weight of 485.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]-(4,4,4-trifluorobutan-2-yl)carbamic acid is sourced from PubChem (CID 155025520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).