[(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

C19H25F3N6O3 — CID 155040829

IUPAC[(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]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)Cc3ccn(C)n3)n[nH]2)C1
InChIInChI=1S/C19H25F3N6O3/c1-11(10-19(20,21)22)23-18(30)31-14-4-3-12(7-14)15-9-16(26-25-15)24-17(29)8-13-5-6-28(2)27-13/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3,(H,23,30)(H2,24,25,26,29)/t11?,12-,14+/m0/s1
InChIKeyHWJPXJCNHZTAHH-VBVNFKHJSA-N
MW442.44 g/mol
LogP3.03
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

[(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 155040829) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID155040829
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]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)Cc3ccn(C)n3)n[nH]2)C1
InChIInChI=1S/C19H25F3N6O3/c1-11(10-19(20,21)22)23-18(30)31-14-4-3-12(7-14)15-9-16(26-25-15)24-17(29)8-13-5-6-28(2)27-13/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3,(H,23,30)(H2,24,25,26,29)/t11?,12-,14+/m0/s1
InChIKeyHWJPXJCNHZTAHH-VBVNFKHJSA-N
XLogP3.03
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 155040829) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]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-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]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)Cc3ccn(C)n3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is HWJPXJCNHZTAHH-VBVNFKHJSA-N. The full InChI is InChI=1S/C19H25F3N6O3/c1-11(10-19(20,21)22)23-18(30)31-14-4-3-12(7-14)15-9-16(26-25-15)24-17(29)8-13-5-6-28(2)27-13/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3,(H,23,30)(H2,24,25,26,29)/t11?,12-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 442.44 g/mol, XLogP of 3.03, 7 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-(1-methylpyrazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 155040829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).