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

C20H27F3N6O4 — CID 155040539

IUPAC[(1R,3S)-3-[3-[[2-(2-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCOCCn1nccc1C(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C2)[nH]n1
InChIInChI=1S/C20H27F3N6O4/c1-12(11-20(21,22)23)25-19(31)33-14-4-3-13(9-14)15-10-17(28-27-15)26-18(30)16-5-6-24-29(16)7-8-32-2/h5-6,10,12-14H,3-4,7-9,11H2,1-2H3,(H,25,31)(H2,26,27,28,30)/t12?,13-,14+/m0/s1
InChIKeyNPWCVESPLJONCX-KFTPUPIBSA-N
MW472.47 g/mol
LogP3.21
Rot. Bonds9

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

[(1R,3S)-3-[3-[[2-(2-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 155040539) has the molecular formula C20H27F3N6O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-methoxyethyl)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-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID155040539
Molecular FormulaC20H27F3N6O4
Molecular Weight472.47 g/mol
Exact Mass472.20
IUPAC Name[(1R,3S)-3-[3-[[2-(2-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCOCCn1nccc1C(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C2)[nH]n1
InChIInChI=1S/C20H27F3N6O4/c1-12(11-20(21,22)23)25-19(31)33-14-4-3-13(9-14)15-10-17(28-27-15)26-18(30)16-5-6-24-29(16)7-8-32-2/h5-6,10,12-14H,3-4,7-9,11H2,1-2H3,(H,25,31)(H2,26,27,28,30)/t12?,13-,14+/m0/s1
InChIKeyNPWCVESPLJONCX-KFTPUPIBSA-N
XLogP3.21
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-methoxyethyl)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-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 155040539) is [(1R,3S)-3-[3-[[2-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is COCCn1nccc1C(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C2)[nH]n1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is NPWCVESPLJONCX-KFTPUPIBSA-N. The full InChI is InChI=1S/C20H27F3N6O4/c1-12(11-20(21,22)23)25-19(31)33-14-4-3-13(9-14)15-10-17(28-27-15)26-18(30)16-5-6-24-29(16)7-8-32-2/h5-6,10,12-14H,3-4,7-9,11H2,1-2H3,(H,25,31)(H2,26,27,28,30)/t12?,13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(2-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 472.47 g/mol, XLogP of 3.21, 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-methoxyethyl)pyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 155040539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).