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

C21H29F3N6O3 — CID 154616606

IUPAC[(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-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)Cc3cnn(C(C)C)c3)n[nH]2)C1
InChIInChI=1S/C21H29F3N6O3/c1-12(2)30-11-14(10-25-30)6-19(31)27-18-8-17(28-29-18)15-4-5-16(7-15)33-20(32)26-13(3)9-21(22,23)24/h8,10-13,15-16H,4-7,9H2,1-3H3,(H,26,32)(H2,27,28,29,31)/t13?,15-,16+/m0/s1
InChIKeyCEEXPFYUVCJVLF-PXWJKWRZSA-N
MW470.50 g/mol
LogP4.07
Rot. Bonds8

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

[(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154616606) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154616606
Molecular FormulaC21H29F3N6O3
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Name[(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-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)Cc3cnn(C(C)C)c3)n[nH]2)C1
InChIInChI=1S/C21H29F3N6O3/c1-12(2)30-11-14(10-25-30)6-19(31)27-18-8-17(28-29-18)15-4-5-16(7-15)33-20(32)26-13(3)9-21(22,23)24/h8,10-13,15-16H,4-7,9H2,1-3H3,(H,26,32)(H2,27,28,29,31)/t13?,15-,16+/m0/s1
InChIKeyCEEXPFYUVCJVLF-PXWJKWRZSA-N
XLogP4.07
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.07
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-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154616606) is [(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-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)Cc3cnn(C(C)C)c3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is CEEXPFYUVCJVLF-PXWJKWRZSA-N. The full InChI is InChI=1S/C21H29F3N6O3/c1-12(2)30-11-14(10-25-30)6-19(31)27-18-8-17(28-29-18)15-4-5-16(7-15)33-20(32)26-13(3)9-21(22,23)24/h8,10-13,15-16H,4-7,9H2,1-3H3,(H,26,32)(H2,27,28,29,31)/t13?,15-,16+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(1-propan-2-ylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 470.50 g/mol, XLogP of 4.07, 8 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-propan-2-ylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).