[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

C23H31F3N6O2 — CID 168894910

IUPAC[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESC/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC(C)CC(F)(F)F)C2)[nH]n1)=C(\C)CC
InChIInChI=1S/C23H31F3N6O2/c1-5-14(3)20(13-28-17(6-2)12-27)30-21-10-19(31-32-21)16-7-8-18(9-16)34-22(33)29-15(4)11-23(24,25)26/h6,10,13,15-16,18H,5,7-9,11H2,1-4H3,(H,29,33)(H2,30,31,32)/b17-6-,20-14+,28-13+
InChIKeyVJHMCSYMGBKHQR-YNHYFFIBSA-N
MW480.54 g/mol
LogP5.71
Rot. Bonds9

About [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 168894910) has the molecular formula C23H31F3N6O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID168894910
Molecular FormulaC23H31F3N6O2
Molecular Weight480.54 g/mol
Exact Mass480.25
IUPAC Name[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESC/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC(C)CC(F)(F)F)C2)[nH]n1)=C(\C)CC
InChIInChI=1S/C23H31F3N6O2/c1-5-14(3)20(13-28-17(6-2)12-27)30-21-10-19(31-32-21)16-7-8-18(9-16)34-22(33)29-15(4)11-23(24,25)26/h6,10,13,15-16,18H,5,7-9,11H2,1-4H3,(H,29,33)(H2,30,31,32)/b17-6-,20-14+,28-13+
InChIKeyVJHMCSYMGBKHQR-YNHYFFIBSA-N
XLogP5.71
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11014911, Example 216
CID 154616536
US11014911, Example 394
CID 154616540
US11014911, Example 407
CID 154616606
US11014911, Example 400
CID 154616663
US11014911, Example 92
CID 155040541
US11014911, Example 386
CID 155041044
US11014911, Example 365
CID 154616453
[(1R,3S)-3-[3-[(1-methylpyrazol-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 171356726
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 154616768
[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
CID 155025418
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 155025441
[(3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
CID 155039750

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 168894910) is [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is C/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC(C)CC(F)(F)F)C2)[nH]n1)=C(\C)CC.
What is the InChIKey of [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is VJHMCSYMGBKHQR-YNHYFFIBSA-N. The full InChI is InChI=1S/C23H31F3N6O2/c1-5-14(3)20(13-28-17(6-2)12-27)30-21-10-19(31-32-21)16-7-8-18(9-16)34-22(33)29-15(4)11-23(24,25)26/h6,10,13,15-16,18H,5,7-9,11H2,1-4H3,(H,29,33)(H2,30,31,32)/b17-6-,20-14+,28-13+.
What are the key properties of [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 480.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 168894910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).