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

C22H31FN6O2 — CID 168894920

IUPAC[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-fluoropropan-2-yl)carbamate
SMILESC/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC(C)CF)C2)[nH]n1)=C(\C)CC
InChIInChI=1S/C22H31FN6O2/c1-5-14(3)20(13-25-17(6-2)12-24)27-21-10-19(28-29-21)16-7-8-18(9-16)31-22(30)26-15(4)11-23/h6,10,13,15-16,18H,5,7-9,11H2,1-4H3,(H,26,30)(H2,27,28,29)/b17-6-,20-14+,25-13+
InChIKeyBKERECUEGQZVMO-NEQRTXHHSA-N
MW430.53 g/mol
LogP4.72
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-(1-fluoropropan-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-(1-fluoropropan-2-yl)carbamate (PubChem CID 168894920) has the molecular formula C22H31FN6O2 and a molecular weight of 430.53 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-(1-fluoropropan-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-(1-fluoropropan-2-yl)carbamate
PubChem CID168894920
Molecular FormulaC22H31FN6O2
Molecular Weight430.53 g/mol
Exact Mass430.25
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-(1-fluoropropan-2-yl)carbamate
SMILESC/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC(C)CF)C2)[nH]n1)=C(\C)CC
InChIInChI=1S/C22H31FN6O2/c1-5-14(3)20(13-25-17(6-2)12-24)27-21-10-19(28-29-21)16-7-8-18(9-16)31-22(30)26-15(4)11-23/h6,10,13,15-16,18H,5,7-9,11H2,1-4H3,(H,26,30)(H2,27,28,29)/b17-6-,20-14+,25-13+
InChIKeyBKERECUEGQZVMO-NEQRTXHHSA-N
XLogP4.72
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.72
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-(1-fluoropropan-2-yl)carbamate with MolForge

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Related Compounds

US11014911, Example 378
CID 154616506
US11014911, Example 380
CID 154616608
US11014911, Example 381
CID 155040579
[(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-(3-fluorobutan-2-yl)carbamate
CID 155025505
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-fluoropropan-2-yl)carbamate
CID 155025593
[3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
CID 155025594
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S,3R)-3-fluoropentan-2-yl]carbamate
CID 155040895
[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155041056
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
CID 156396691

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-(1-fluoropropan-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-(1-fluoropropan-2-yl)carbamate (CID 168894920) is [3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-fluoropropan-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-(1-fluoropropan-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-(1-fluoropropan-2-yl)carbamate is C/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC(C)CF)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-(1-fluoropropan-2-yl)carbamate?
The InChIKey is BKERECUEGQZVMO-NEQRTXHHSA-N. The full InChI is InChI=1S/C22H31FN6O2/c1-5-14(3)20(13-25-17(6-2)12-24)27-21-10-19(28-29-21)16-7-8-18(9-16)31-22(30)26-15(4)11-23/h6,10,13,15-16,18H,5,7-9,11H2,1-4H3,(H,26,30)(H2,27,28,29)/b17-6-,20-14+,25-13+.
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-(1-fluoropropan-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-(1-fluoropropan-2-yl)carbamate has a molecular weight of 430.53 g/mol, XLogP of 4.72, 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-(1-fluoropropan-2-yl)carbamate is sourced from PubChem (CID 168894920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).